NPASS drugs

Drug Information

Drug ID:	NPD3402
Drug Name:	ABT-107
Molecular Formula:	C19H20N4O
Canonical SMILES:	c1cc2c([nH]1)ccc(c2)c1ccc(nn1)O[C@H]1CN2CCC1CC2
Standard InCHI:	InChI=1S/C19H20N4O/c1-2-16-15(5-8-20-16)11-14(1)17-3-4-19(22-21-17)24-18-12-23-9-6-13(18)7-10-23/h1-5,8,11,13,18,20H,6-7,9-10,12H2/t18-/m0/s1
Standard InCHIKey:	LUKNJAQKVPBDSC-SFHVURJKSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3402

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	519
0.1-0.2	3333
0.2-0.3	9449
0.3-0.4	10129
0.4-0.5	4551
0.5-0.6	1643
0.6-0.7	1091
0.7-0.8	174
0.8-0.85	0
0.85-0.9	1
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8605	NPC180504
Intermediate Similarity	0.7972	NPC208284
Intermediate Similarity	0.7923	NPC19872
Intermediate Similarity	0.7882	NPC92111
Intermediate Similarity	0.7857	NPC285558
Intermediate Similarity	0.7838	NPC314954
Intermediate Similarity	0.7833	NPC76748
Intermediate Similarity	0.7783	NPC296527
Intermediate Similarity	0.7773	NPC118832
Intermediate Similarity	0.7773	NPC329708

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Drug Structure

NPD3402 OpenBabel08211703112D 25 29 0 0 1 0 0 0 0 0999 V2000 -1.4324 -1.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 -1.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 -2.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7450 -3.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2473 0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2421 -2.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3477 -2.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 0.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9164 -1.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0220 -0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2032 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5760 -1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4579 -3.0053 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2032 -1.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 -0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 -1.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8285 -2.3759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5159 -2.8209 0.0000 C 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 -3.7450 -1.4857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -1.9308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8065 -0.5738 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -5.2868 -3.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.1851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 19 1 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 20 1 0 0 0 0 9 23 1 0 0 0 0 10 23 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 24 1 6 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011219
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	320.16
ALogP	-1.459
MLogP	3
XLogP	3.2
HDA	4
HBD	1
Rotatable Bonds	3
TPSA	54.04
RO5 Violation	0