N-(53-amino-15,33,45-tris(2-(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl)-27,51-bis(2-(2-amino-6-oxo-1H-purin-9(6H)-yl)acetyl)-21,39-bis(2-(6-amino-9H-purin-9-yl)acetyl)-3,9-bis(2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl)-5,11,17,23,29,35,41,47,53-nonaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-heptadecaazatripentacontyl)-6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxamide

ID: ALA3775780

PubChem CID: 127033272

Max Phase: Preclinical

Molecular Formula: C110H138N52O30

Molecular Weight: 2668.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn1cnc3c(=O)[nH]c(N)nc31)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc3c(N)ncnc31)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc3c(=O)[nH]c(N)nc31)C(=O)Cn1cnc3c(N)ncnc31)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)Cn1cc(C)c(=O)[nH]c1=O)O2

Standard InChI:  InChI=1S/C110H138N52O30/c1-59-33-157(108(190)143-98(59)182)47-80(175)149(28-16-123-76(171)43-153(81(176)48-158-34-60(2)99(183)144-109(158)191)32-20-127-102(186)110(6)11-7-64-63(5)90(181)61(3)62(4)91(64)192-110)39-72(167)120-13-25-147(78(173)45-155-22-9-66(112)137-106(155)188)37-70(165)125-18-30-151(84(179)50-160-56-133-87-93(116)129-54-131-95(87)160)41-74(169)126-19-31-152(85(180)52-162-58-135-89-97(162)140-104(118)142-101(89)185)42-75(170)122-15-27-148(79(174)46-156-23-10-67(113)138-107(156)189)38-71(166)124-17-29-150(83(178)49-159-55-132-86-92(115)128-53-130-94(86)159)40-73(168)121-14-26-146(77(172)44-154-21-8-65(111)136-105(154)187)36-69(164)119-12-24-145(35-68(114)163)82(177)51-161-57-134-88-96(161)139-103(117)141-100(88)184/h8-10,21-23,33-34,53-58,181H,7,11-20,24-32,35-52H2,1-6H3,(H2,114,163)(H,119,164)(H,120,167)(H,121,168)(H,122,170)(H,123,171)(H,124,166)(H,125,165)(H,126,169)(H,127,186)(H2,111,136,187)(H2,112,137,188)(H2,113,138,189)(H2,115,128,130)(H2,116,129,131)(H,143,182,190)(H,144,183,191)(H3,117,139,141,184)(H3,118,140,142,185)

Standard InChI Key:  KSBLPRZRQIXRFO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

192206  0  0  0  0  0  0  0  0999 V2000
   18.4894   14.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.3852   10.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1908   11.7684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   14.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7504   10.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.4576   11.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.1162   10.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.3318    9.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7084    9.1230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902   13.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4116   12.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228   12.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014   10.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440   11.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6008    9.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3132   12.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156   13.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6144    8.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8722    9.2228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1726   13.7874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4650   11.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.2366   13.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9976   11.7022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0812   13.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6722    9.2176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7498   13.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0010   14.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.6014   12.1382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5816   12.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9400    9.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530    9.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4056    9.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0294    8.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1948   12.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3456    8.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942    8.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2002    8.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9080   13.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4726   10.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5280    9.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5044   15.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3210   12.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4152   10.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1392    9.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3284   13.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0020   13.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0458   13.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4518   13.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9126   13.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5928   10.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8688   10.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6176   10.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562   10.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0808   10.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.1278    8.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4778    9.1928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6770   12.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6218    9.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1308   12.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8032   12.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6856    8.6622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0920   12.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   10.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0068    8.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244   11.6092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510    7.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9526    8.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7792   13.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1454   10.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1862   13.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7900   12.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7392    8.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0500   11.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1832   14.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9048   12.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1606   12.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4204   13.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7616   13.8446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.7948   10.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   11.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5924   11.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   12.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9312    8.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0668   12.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8798   12.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452   13.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3532    9.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7322   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   11.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0730   13.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    9.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8176   12.0644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.2534   10.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014    8.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8830    8.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.3730   11.7684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390   13.1380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8010   10.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0778   13.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2852    9.1658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4682   12.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2038   14.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1520    8.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5724   11.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2024   10.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   13.1218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7460    9.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   10.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8162   10.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7764   14.7236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360    9.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766   12.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3956    8.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7586    8.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7756   14.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.8598    8.7884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8180    9.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2668   11.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2104   11.6620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4700    8.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6050   10.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9260   10.7608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352   13.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866   13.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2728    8.7202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.9148   12.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5012   13.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0612   10.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   10.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6690   10.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4048   10.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5332   10.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498    8.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2128   10.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5398    8.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0184   10.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7962    9.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8978   12.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456    7.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3360   10.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0766    8.7074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8078    8.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9898    9.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0846    9.1570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2206    8.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0788   15.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4894    8.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.9476   12.6596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9166   13.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2002   13.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6628    8.7614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    9.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6558   13.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0024   10.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8644   13.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2152   12.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2592    9.2686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9448   10.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1640    9.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0148    9.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    9.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7978   11.7248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    9.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0640    9.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5518    9.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372    8.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5638   10.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8916    9.1384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    8.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2820   10.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2082    9.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4098   11.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   47.9816   10.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944   10.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0094   10.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566    7.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5730   12.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746    8.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1990   14.6666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8760   13.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1936   10.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    8.6086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4196    8.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8868   10.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8618   13.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328   10.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364   10.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1698   12.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4966   13.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7200   14.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602   11.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1638   12.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
141 30  1  0
 67117  1  0
 93  2  1  0
 54158  2  0
 66139  1  0
 16 45  1  0
 93  7  2  0
 40113  1  0
 90 62  2  0
160175  2  0
 39121  1  0
187174  1  0
143116  1  0
170 43  1  0
 12 97  1  0
168114  1  0
126 22  1  0
 64 19  1  0
 33168  1  0
150179  1  0
111186  2  0
 56 35  1  0
 56 39  1  0
 49124  1  0
 99 11  2  0
170 69  2  0
177 28  1  0
161 36  1  0
183100  1  0
 80 12  1  0
144 54  1  0
180138  2  0
 49 38  1  0
 20124  2  0
 71 92  1  0
153 57  2  0
 25130  1  0
 32125  1  0
144 67  1  0
  8 37  1  0
 48 77  1  0
 94159  1  0
  3 16  1  0
161 53  2  0
 17 10  1  0
 65 82  1  0
 54134  1  0
171105  2  0
 59 48  1  0
119 62  1  0
 82106  1  0
159 33  1  0
 29104  1  0
127189  1  0
 39140  2  0
149 68  2  0
 11 81  1  0
  2 96  1  0
 23188  1  0
127115  1  0
125 44  1  0
114 58  1  0
106 17  1  0
 77190  2  0
104 85  2  0
 19 51  1  0
 72 15  1  0
107 18  1  0
101 78  1  0
160 95  1  0
152 31  1  0
157 93  1  0
180 26  1  0
 24 77  1  0
 98162  1  0
 32131  2  0
103160  1  0
117 61  1  0
 92 59  2  0
 68153  1  0
 97 46  1  0
172 29  1  0
151 40  1  0
130 98  1  0
 60 23  1  0
 80138  1  0
171141  1  0
187 63  1  0
 61165  1  0
123150  2  0
 78115  2  0
 25135  1  0
 44 64  1  0
168184  1  0
 58 52  2  0
134119  1  0
 24 71  2  0
182161  1  0
133163  1  0
108152  1  0
 91166  1  0
124  1  1  0
 38156  2  0
 22102  1  0
 55143  1  0
 10112  2  0
184  5  2  0
117109  2  0
154 23  1  0
162 75  1  0
 51154  1  0
135 32  1  0
 36 31  1  0
181  3  1  0
129 65  1  0
189 60  2  0
 75 73  2  0
162 57  1  0
126148  1  0
 18 56  1  0
 43172  1  0
 10 86  1  0
 96177  1  0
 51 88  2  0
155177  2  0
 68110  1  0
 19 72  1  0
 24 99  1  0
136 80  1  0
164 83  1  0
 47 84  2  0
156172  1  0
163182  1  0
184136  1  0
  3 84  1  0
111 94  1  0
127188  2  0
 87145  1  0
185 34  2  0
 75149  1  0
 95107  1  0
128122  2  0
 65112  1  0
188 76  1  0
100103  1  0
178111  1  0
155102  1  0
 35171  1  0
174 14  1  0
 81 71  1  0
115146  1  0
 70 47  1  0
 42123  1  0
 36176  1  0
 58147  1  0
137151  1  0
137 79  2  0
  9 13  1  0
 36 66  1  0
 42 21  2  0
174108  2  0
 83137  1  0
142 25  1  0
 17  4  2  0
 34 96  1  0
155185  1  0
157 55  1  0
 13167  2  0
147 87  1  0
128181  1  0
130132  2  0
165183  1  0
152169  2  0
 70 74  1  0
143173  2  0
121 81  1  0
169 91  1  0
150 90  1  0
 46180  1  0
 85 20  1  0
 91187  2  0
108191  1  0
 28126  2  0
  9133  1  0
 16  6  2  0
139169  1  0
 46 27  2  0
164128  1  0
 76101  2  0
 45 70  2  0
 37164  1  0
 13129  1  0
145144  1  0
113157  1  0
 30142  1  0
 82 89  2  0
 15120  1  0
 12118  2  0
100170  1  0
178  9  1  0
120  8  1  0
 15 50  2  0
 49 29  2  0
119 42  1  0
102 41  2  0
 59192  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3775780

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2668.65

Molecular Weight (Monoisotopic): 2667.0871

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Browne EC, Parakh S, Duncan LF, Langford SJ, Atkin JD, Abbott BM..  (2016)  Efficacy of peptide nucleic acid and selected conjugates against specific cellular pathologies of amyotrophic lateral sclerosis.,  24  (7): [PMID:26935939] [10.1016/j.bmc.2016.02.022]

Source

Source(1):

• Scientific Literature