NA

ID: ALA4794843

PubChem CID: 162672762

Max Phase: Preclinical

Molecular Formula: C107H191N43O30

Molecular Weight: 2559.98

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C

Standard InChI: InChI=1S/C107H191N43O30/c1-57(2)42-74(141-85(161)54-133-92(168)66(25-11-16-34-109)137-81(157)50-128-79(155)48-131-91(167)67(27-13-18-36-121-61(8)152)139-83(159)52-132-93(169)68(29-20-38-123-104(112)113)140-82(158)51-129-89(165)64(111)55-151)94(170)134-53-84(160)138-65(24-10-15-33-108)90(166)130-47-78(154)127-49-80(156)136-60(7)88(164)142-69(28-14-19-37-122-62(9)153)95(171)144-72(31-22-40-125-106(116)117)97(173)147-76(44-63-46-120-56-135-63)101(177)146-71(30-21-39-124-105(114)115)96(172)143-70(26-12-17-35-110)99(175)150-87(59(5)6)102(178)148-75(43-58(3)4)100(176)145-73(32-23-41-126-107(118)119)98(174)149-77(103(179)180)45-86(162)163/h46,56-60,64-77,87,151H,10-45,47-55,108-111H2,1-9H3,(H,120,135)(H,121,152)(H,122,153)(H,127,154)(H,128,155)(H,129,165)(H,130,166)(H,131,167)(H,132,169)(H,133,168)(H,134,170)(H,136,156)(H,137,157)(H,138,160)(H,139,159)(H,140,158)(H,141,161)(H,142,164)(H,143,172)(H,144,171)(H,145,176)(H,146,177)(H,147,173)(H,148,178)(H,149,174)(H,150,175)(H,162,163)(H,179,180)(H4,112,113,123)(H4,114,115,124)(H4,116,117,125)(H4,118,119,126)/t60-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,87-/m0/s1

Standard InChI Key: WAWUFNNKQWAAKM-MDAYSTJASA-N

Molfile:

 
     RDKit          2D

180180  0  0  0  0  0  0  0  0999 V2000
    1.5247   -6.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -5.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -7.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -6.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -4.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -4.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -5.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3635   -6.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683   -5.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258   -3.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258   -2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2217   -2.1674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441   -2.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842   -6.2371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4852   -5.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2030   -7.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2030   -6.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4852   -5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033   -4.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033   -3.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9072   -5.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6254   -6.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -5.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -5.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0436   -6.2699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7475   -5.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4658   -7.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4658   -6.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7475   -5.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4658   -4.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4658   -3.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1842   -3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1842   -2.6067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1656   -5.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8840   -6.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5878   -5.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5878   -5.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3062   -6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0060   -5.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7243   -7.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7243   -6.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4282   -5.9064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1466   -6.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8463   -5.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8463   -5.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1466   -7.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8463   -7.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8463   -8.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5502   -8.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5502   -9.6225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5647   -6.3300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2686   -5.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9870   -7.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9870   -6.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6867   -5.9365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4051   -6.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1090   -5.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1090   -5.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4051   -7.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1090   -7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1090   -8.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8087   -7.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8273   -6.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5271   -5.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2455   -7.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2455   -6.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9452   -5.9666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6677   -6.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3674   -5.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3674   -5.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6677   -7.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3674   -7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3674   -8.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0672   -8.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0672   -9.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0858   -6.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7856   -5.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5081   -7.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5081   -6.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2078   -5.9967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9262   -6.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6259   -5.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6259   -6.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3485   -6.4244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0482   -6.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7666   -7.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0482   -5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7666   -6.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4704   -6.0268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1888   -6.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8886   -5.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8886   -6.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1888   -7.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8886   -7.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8886   -8.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5883   -8.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5883   -9.7428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.7476   -3.6013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.7476   -2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0435   -2.3863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4660   -2.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.6069   -6.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3108   -6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0292   -7.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.0292   -6.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3108   -5.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0292   -4.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0292   -4.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7289   -6.0610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4473   -6.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1471   -5.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1471   -6.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4473   -7.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2210   -8.5346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.0186   -8.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4333   -8.0033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.8901   -7.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1471   -7.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0061   -3.6313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.0061   -2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3061   -2.4164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.7245   -2.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.8654   -6.4846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.5693   -6.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2877   -7.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.2877   -6.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5693   -5.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2877   -4.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2877   -4.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9874   -6.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.7058   -6.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4097   -5.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.4097   -6.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7058   -7.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4097   -7.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4097   -8.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1094   -8.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1094   -9.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.1281   -6.5147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.8278   -6.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5462   -7.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.5462   -6.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8278   -5.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5462   -4.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1278   -4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2501   -6.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.9684   -6.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6682   -5.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.6682   -6.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.9684   -7.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6682   -7.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6682   -8.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3720   -7.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.5272   -3.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   50.5272   -2.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8272   -2.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   51.2456   -2.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   48.3907   -6.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   49.0904   -6.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8088   -7.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.8088   -6.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.0904   -5.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8088   -4.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8088   -4.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.5085   -6.1512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   51.2311   -6.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.9308   -5.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.9308   -6.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.2311   -7.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.9308   -7.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.9308   -8.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.6305   -7.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.6492   -6.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8919   -2.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5996   -2.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8919   -1.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8806  -10.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8806  -10.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1729   -9.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0
 10 15  1  0
 18 22  1  0
 25 26  1  0
 29 35  1  0
 38 39  1  0
 42 43  1  0
 46 52  1  0
 55 56  1  0
 59 64  1  0
 67 68  1  0
 71 77  1  0
 80 81  1  0
 84 85  1  0
 89 90  1  0
 93103  1  0
106110  1  0
113124  1  0
127131  1  0
134140  1  0
143147  1  0
150159  1  0
162166  1  0
169174  1  0
  1  2  1  0
  2  4  1  0
  4  3  2  0
  2  5  1  1
  5  6  1  0
  7  8  1  0
  8 10  1  0
 10  9  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  1  0
 16 18  1  0
 18 17  2  0
 16 19  1  1
 19 20  1  0
 20 21  1  0
 21 11  1  0
 22 23  1  0
 23 25  1  0
 25 24  2  0
 26 27  1  0
 27 29  1  0
 29 28  2  0
 27 30  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 36  1  0
 36 38  1  0
 38 37  2  0
 39 40  1  0
 40 42  1  0
 42 41  2  0
 43 44  1  0
 44 46  1  0
 46 45  2  0
 44 47  1  6
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 52 53  1  0
 53 55  1  0
 55 54  2  0
 56 57  1  0
 57 59  1  0
 59 58  2  0
 57 60  1  6
 60 61  1  0
 61 62  1  0
 61 63  1  0
 64 65  1  0
 65 67  1  0
 67 66  2  0
 68 69  1  0
 69 71  1  0
 71 70  2  0
 69 72  1  6
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 77 78  1  0
 78 80  1  0
 80 79  2  0
 81 82  1  0
 82 84  1  0
 84 83  2  0
 85 86  1  0
 86 89  1  0
 89 87  2  0
 86 88  1  1
 90 91  1  0
 91 93  1  0
 93 92  2  0
 91 94  1  6
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 99100  1  0
100101  1  0
100102  2  0
103104  1  0
104106  1  0
106105  2  0
104107  1  1
107108  1  0
108109  1  0
109 99  1  0
110111  1  0
111113  1  0
113112  2  0
111114  1  6
114119  1  0
115116  1  0
116117  2  0
117118  1  0
118119  2  0
119115  1  0
120121  1  0
121122  1  0
121123  2  0
124125  1  0
125127  1  0
127126  2  0
125128  1  1
128129  1  0
129130  1  0
130120  1  0
131132  1  0
132134  1  0
134133  2  0
132135  1  6
135136  1  0
136137  1  0
137138  1  0
138139  1  0
140141  1  0
141143  1  0
143142  2  0
141144  1  1
144145  1  0
144146  1  0
147148  1  0
148150  1  0
150149  2  0
148151  1  6
151152  1  0
152153  1  0
152154  1  0
155156  1  0
156157  1  0
156158  2  0
159160  1  0
160162  1  0
162161  2  0
160163  1  1
163164  1  0
164165  1  0
165155  1  0
166167  1  0
167169  1  0
169168  2  0
167170  1  6
170171  1  0
171172  2  0
171173  1  0
 34175  1  0
175176  1  0
175177  2  0
 98178  1  0
178179  2  0
178180  1  0
M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2559.98	Molecular Weight (Monoisotopic): 2558.4742	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. Lloyd JT,McLaughlin K,Lubula MY,Gay JC,Dest A,Gao C,Phillips M,Tonelli M,Cornilescu G,Marunde MR,Evans CM,Boyson SP,Carlson S,Keogh MC,Markley JL,Frietze S,Glass KC. (2020) Structural Insights into the Recognition of Mono- and Diacetylated Histones by the ATAD2B Bromodomain., 63 (21.0): [PMID:33084328] [10.1021/acs.jmedchem.0c01178]

NA

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source