NA

ID: ALA4645672

PubChem CID: 156019699

Max Phase: Preclinical

Molecular Formula: C91H129N21O21S3

Molecular Weight: 1949.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)N[C@@H](CCC(=O)O)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CSC3)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C91H129N21O21S3/c1-10-48(6)75-89(131)104-64(37-56-38-96-58-21-15-14-20-57(56)58)83(125)106-65-43-134-40-53-33-54(35-55(34-53)42-136-45-67(105-78(120)49(7)92)86(128)110-74(47(4)5)90(132)111-30-16-22-68(111)87(129)101-60(24-27-70(93)113)80(122)97-39-72(115)109-75)41-135-44-66(84(126)98-50(8)77(95)119)107-88(130)69-23-17-31-112(69)91(133)108-59(26-29-73(116)117)76(118)62(36-52-18-12-11-13-19-52)102-81(123)61(25-28-71(94)114)100-82(124)63(32-46(2)3)103-79(121)51(9)99-85(65)127/h11-15,18-21,33-35,38,46-51,59-69,74-75,96H,10,16-17,22-32,36-37,39-45,92H2,1-9H3,(H2,93,113)(H2,94,114)(H2,95,119)(H,97,122)(H,98,126)(H,99,127)(H,100,124)(H,101,129)(H,102,123)(H,103,121)(H,104,131)(H,105,120)(H,106,125)(H,107,130)(H,108,133)(H,109,115)(H,110,128)(H,116,117)/t48-,49-,50-,51-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,74-,75-/m0/s1

Standard InChI Key:  XKRCHUSMAGNEJV-XHDRSPAFSA-N

Molfile:  

 
     RDKit          2D

140147  0  0  0  0  0  0  0  0999 V2000
    9.1750   -5.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1739   -6.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8869   -6.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6017   -6.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987   -5.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8850   -5.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3053   -5.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0240   -5.4824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   -5.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453   -5.4922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8867   -7.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7455   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417   -6.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0419   -7.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293   -7.9578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7460   -7.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -6.3128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287   -5.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115   -5.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0413   -5.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -4.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990   -5.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295   -8.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126   -9.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128  -10.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997   -8.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0424   -9.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7263   -5.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7230   -4.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4384   -3.8362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0174   -3.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0142   -3.0128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3021   -4.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7165   -2.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7133   -1.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4287   -1.3622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0077   -1.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2330  -12.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5380   -7.9573    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9755  -12.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7022  -12.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9825  -13.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5417  -11.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4434   -2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499   -8.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438  -10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1975  -11.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222  -11.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2797  -10.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210   -9.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572  -10.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812   -9.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422  -10.8055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611  -11.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864  -12.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988  -12.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165  -11.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015  -12.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149  -12.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775  -13.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4618  -12.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4540  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6892  -14.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2154  -14.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9278  -13.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814  -15.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4384  -15.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8367  -15.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2524  -15.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3912  -16.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5332  -16.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9410  -17.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2011  -17.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588  -18.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6517  -17.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585  -14.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016  -13.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280  -14.2573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1508  -15.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4094  -12.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1743  -12.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1820  -11.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710  -13.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061  -14.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448  -13.7983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833  -12.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078  -11.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6987  -11.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4667  -11.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4632  -10.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9273  -11.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2337  -11.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2268   -9.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1487   -4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1479   -5.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8641   -3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6100   -4.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1583   -3.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519   -2.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9464   -3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0151   -4.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8245   -4.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2297   -5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0434   -5.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6066   -5.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4521   -4.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0468   -4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4555   -3.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2331   -4.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8183   -6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2244   -6.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0051   -6.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8130   -7.6911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0332   -6.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2191   -8.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8077   -9.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4393   -7.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0243   -8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4298   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2439   -9.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6507   -8.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2474   -7.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9364   -7.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2217   -8.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2139   -9.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0227   -9.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4288  -10.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2420  -10.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0174  -11.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9946  -10.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9997  -11.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9329   -9.2607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4583   -8.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4532   -7.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6955   -8.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050  -11.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6456  -13.3876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2251  -13.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8571   -4.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  1  9  1  0
  9 10  1  0
  3 11  1  0
 10 12  1  0
 13 12  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  1
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  1
 19 22  1  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 23 27  1  1
  8 28  1  0
 29 28  1  0
 29 30  1  0
 29 31  1  1
 31 32  1  0
 31 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 34 44  1  6
 11 39  1  0
 43 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
 38 43  1  0
 27 45  1  0
 25 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 25  1  0
 27 50  1  0
 46 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  6
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 38 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
 63 65  1  0
 63 66  1  6
 66 67  1  0
 67 71  1  0
 70 68  1  0
 68 69  1  0
 69 67  2  0
 70 71  2  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 70  1  0
 65 76  1  0
 76 77  1  0
 77 78  1  0
 76 79  2  0
 77 80  1  0
 80 81  1  0
 81 82  1  0
 80 83  1  1
 78 84  1  0
 84 85  1  0
 85 86  1  0
 84 87  2  0
 55 86  1  0
 55 88  2  0
 41 89  1  0
 89 90  1  0
 90 91  1  0
 89 92  1  1
 90 93  2  0
 91 94  1  0
 30 95  1  0
 95 96  2  0
 97 95  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101 97  1  0
 98102  1  0
102103  1  0
103104  1  0
104105  1  1
102106  2  0
105107  1  0
107108  1  0
108109  1  0
108110  2  0
104111  1  0
111112  1  0
111113  2  0
112114  1  0
112115  1  6
114116  1  0
116117  1  0
115118  1  0
118119  2  0
119120  1  0
120121  2  0
121122  1  0
122123  2  0
123118  1  0
116124  2  0
 94125  1  1
117133  1  0
117126  1  6
126127  1  0
127128  1  0
128129  1  0
128130  2  0
 94131  1  0
131132  2  0
131133  1  0
125134  1  0
134135  1  0
134136  1  0
 46137  1  6
 77138  1  6
 38139  1  6
 97140  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA4645672

   ---

Molecule Features

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: 1949.36

Molecular Weight (Monoisotopic): 1947.8834

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. Mudd GE, Brown A, Chen L, van Rietschoten K, Watcham S, Teufel DP, Pavan S, Lani R, Huxley P, Bennett GS..  (2020)  Identification and Optimization of EphA2-Selective Bicycles for the Delivery of Cytotoxic Payloads.,  63  (8): [PMID:32202781] [10.1021/acs.jmedchem.9b02129]

Source

Source(1):

• Scientific Literature