NPASS drugs

Drug Information

Drug ID:	NPD5426
Drug Name:	Tivantinib
Molecular Formula:	C23H19N3O2
Canonical SMILES:	OC1=NC(=O)[C@H]([C@@H]1c1c[nH]c2c1cccc2)c1cn2c3c1cccc3CCC2
Standard InCHI:	InChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)/t19-,20-/m0/s1
Standard InCHIKey:	UCEQXRCJXIVODC-PMACEKPBSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5426

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	339
0.1-0.2	2058
0.2-0.3	10475
0.3-0.4	12953
0.4-0.5	2135
0.5-0.6	1136
0.6-0.7	1238
0.7-0.8	524
0.8-0.85	26
0.85-0.9	4
0.9-0.95	2
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	0.9251	NPC476073
High Similarity	0.914	NPC131887
High Similarity	0.8684	NPC227582
High Similarity	0.8549	NPC252338
High Similarity	0.8542	NPC67288
High Similarity	0.8511	NPC321708
Intermediate Similarity	0.8424	NPC264285
Intermediate Similarity	0.8424	NPC111275
Intermediate Similarity	0.8308	NPC74413
Intermediate Similarity	0.8307	NPC62749

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Drug Structure

NPD5426 OpenBabel08211708292D 30 35 0 0 1 0 0 0 0 0999 V2000 -3.9034 -1.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7509 -0.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3724 1.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 -0.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7509 0.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7266 1.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 -0.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9543 1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 0.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9034 0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3713 0.7917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6441 1.4466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9543 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -0.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2035 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6999 1.7870 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 -2.6974 0.3101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4626 -0.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0975 1.3553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 2.5142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 9 18 2 0 0 0 0 10 26 1 0 0 0 0 11 16 2 0 0 0 0 11 24 1 0 0 0 0 12 17 2 0 0 0 0 12 26 1 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 18 24 1 0 0 0 0 19 16 1 1 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 17 1 6 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 28 2 0 0 0 0 24 29 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000052; DNCL002130
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11494412
ChEBI
CAS Number

Drug Properties

Molecular Weight	369.15
ALogP	-1.7619
MLogP	3.44
XLogP	3.72
HDA	5
HBD	2
Rotatable Bonds	3
TPSA	70.38
RO5 Violation	0