NPASS drugs

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.

Range	Similarity Score Range
0-0.1	382
0.1-0.2	15040
0.2-0.3	11070
0.3-0.4	2028
0.4-0.5	1827
0.5-0.6	518
0.6-0.7	25
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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

NPD6418 OpenBabel08211709092D 38 41 0 0 1 0 0 0 0 0999 V2000 -6.0726 -1.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 -3.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 -2.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 -2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5086 2.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6131 1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1118 2.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7105 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7160 1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8916 0.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0781 -1.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2983 0.9772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8970 -0.0409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3092 0.7681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3364 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 -2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6996 1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4903 -0.9544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2928 1.0817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 0.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6713 -2.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 2.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8806 0.2727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2591 -3.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 25 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 20 1 0 0 0 0 13 21 2 0 0 0 0 14 26 2 0 0 0 0 14 27 1 0 0 0 0 15 28 2 3 0 0 0 15 34 1 0 0 0 0 16 30 1 6 0 0 0 17 22 1 0 0 0 0 17 29 1 1 0 0 0 18 19 1 0 0 0 0 18 28 1 6 0 0 0 19 9 1 6 0 0 0 19 32 1 0 0 0 0 20 24 1 0 0 0 0 20 31 2 0 0 0 0 21 26 1 0 0 0 0 21 33 1 0 0 0 0 22 32 1 0 0 0 0 22 35 2 0 0 0 0 23 27 2 0 0 0 0 23 29 1 0 0 0 0 23 33 1 0 0 0 0 25 30 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 31 33 1 0 0 0 0 34 38 1 0 0 0 0 M END $$$$

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