Drug Information

Drug ID:  NPD6418
Drug Name:  BMS-813160
Molecular Formula:  C25H40N8O2
Canonical SMILES:  CC(=N[C@@H]1C[C@@H](CC[C@@H]1N1CC[C@@H](C1=O)Nc1ncnc2n1nc(c2)C(C)(C)C)NC(C)(C)C)O
Standard InCHI:  InChI=1S/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)/t16-,17+,18-,19+/m1/s1
Standard InCHIKey:  CMVHFGNTABZQJU-HCXYKTFWSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6418

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.6524 NPC120070
Remote Similarity 0.6465 NPC40530
Remote Similarity 0.6465 NPC314281
Remote Similarity 0.6279 NPC71238
Remote Similarity 0.6211 NPC472833
Remote Similarity 0.6198 NPC472832
Remote Similarity 0.6198 NPC18308
Remote Similarity 0.6193 NPC54981
Remote Similarity 0.6188 NPC296437
Remote Similarity 0.6114 NPC69843
Remote Similarity 0.6106 NPC210123
Remote Similarity 0.6087 NPC476433
Remote Similarity 0.6087 NPC476528
Remote Similarity 0.6078 NPC270834
Remote Similarity 0.6073 NPC472834
Remote Similarity 0.6066 NPC470266
Remote Similarity 0.6059 NPC16659
Remote Similarity 0.6054 NPC476013
Remote Similarity 0.6054 NPC474986
Remote Similarity 0.6054 NPC476522
Remote Similarity 0.6043 NPC476408
Remote Similarity 0.6022 NPC476521
Remote Similarity 0.602 NPC317054
Remote Similarity 0.6011 NPC244700
Remote Similarity 0.601 NPC265710
Remote Similarity 0.599 NPC476527
Remote Similarity 0.5978 NPC76544
Remote Similarity 0.5978 NPC167285
Remote Similarity 0.5978 NPC226184
Remote Similarity 0.5968 NPC476520
Remote Similarity 0.5911 NPC267811
Remote Similarity 0.5911 NPC238945
Remote Similarity 0.5907 NPC60537
Remote Similarity 0.5904 NPC197068
Remote Similarity 0.5888 NPC174281
Remote Similarity 0.5888 NPC475286
Remote Similarity 0.5882 NPC473380
Remote Similarity 0.5882 NPC240088
Remote Similarity 0.5845 NPC473376
Remote Similarity 0.5837 NPC116555
Remote Similarity 0.5833 NPC136441
Remote Similarity 0.5833 NPC136957
Remote Similarity 0.5833 NPC19696
Remote Similarity 0.5805 NPC477119
Remote Similarity 0.5798 NPC217656
Remote Similarity 0.5796 NPC470731
Remote Similarity 0.5796 NPC177996
Remote Similarity 0.5796 NPC470732
Remote Similarity 0.5796 NPC147983
Remote Similarity 0.5789 NPC477118
Remote Similarity 0.5782 NPC213629
Remote Similarity 0.5778 NPC282247
Remote Similarity 0.5767 NPC48117
Remote Similarity 0.5767 NPC329765
Remote Similarity 0.5767 NPC476526
Remote Similarity 0.5762 NPC477120
Remote Similarity 0.5762 NPC94752
Remote Similarity 0.5759 NPC320968
Remote Similarity 0.5744 NPC469975
Remote Similarity 0.5738 NPC158055
Remote Similarity 0.5737 NPC327477
Remote Similarity 0.5735 NPC161861
Remote Similarity 0.5733 NPC19170
Remote Similarity 0.5714 NPC312942
Remote Similarity 0.5714 NPC327095
Remote Similarity 0.5714 NPC171317
Remote Similarity 0.569 NPC40455
Remote Similarity 0.569 NPC476817
Remote Similarity 0.5686 NPC476421
Remote Similarity 0.5686 NPC226835
Remote Similarity 0.5686 NPC28096
Remote Similarity 0.5686 NPC227489
Remote Similarity 0.5684 NPC323244
Remote Similarity 0.5674 NPC19342
Remote Similarity 0.5673 NPC473585
Remote Similarity 0.5672 NPC476418
Remote Similarity 0.5663 NPC472260
Remote Similarity 0.5661 NPC8590
Remote Similarity 0.566 NPC17059
Remote Similarity 0.566 NPC297862
Remote Similarity 0.5642 NPC474389
Remote Similarity 0.564 NPC99939
Remote Similarity 0.564 NPC265111
Remote Similarity 0.564 NPC308931
Remote Similarity 0.5639 NPC54744
Remote Similarity 0.5625 NPC476524
Remote Similarity 0.5625 NPC11126
Remote Similarity 0.5622 NPC130570
Remote Similarity 0.5616 NPC100321
Remote Similarity 0.5616 NPC293917
Remote Similarity 0.5613 NPC111566
Remote Similarity 0.5612 NPC470323
Remote Similarity 0.5606 NPC239737
Remote Similarity 0.5602 NPC89139

Drug Structure

External Identifiers

TTD   DIB011508
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  484.33
ALogP  -0.5051
MLogP  3.11
XLogP  3.504
HDA  10
HBD  3
Rotatable Bonds  15
TPSA  120.04
RO5 Violation  0