NPASS drugs

Drug Information

Drug ID:	NPD4602
Drug Name:	Vincamine
Molecular Formula:	C21H26N2O3
Canonical SMILES:	COC(=O)[C@@]1(O)C[C@]2(CC)CCCN3[C@@H]2c2n1c1ccccc1c2CC3
Standard InCHI:	InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1
Standard InCHIKey:	RXPRRQLKFXBCSJ-GIVPXCGWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4602

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	206
0.1-0.2	1087
0.2-0.3	5838
0.3-0.4	17206
0.4-0.5	3125
0.5-0.6	1793
0.6-0.7	1385
0.7-0.8	212
0.8-0.85	31
0.85-0.9	3
0.9-0.95	2
0.95-1	2

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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC289299
High Similarity	1.0	NPC57994
High Similarity	0.9195	NPC143533
High Similarity	0.9011	NPC469736
High Similarity	0.875	NPC472116
High Similarity	0.8722	NPC478077
High Similarity	0.8596	NPC133261
Intermediate Similarity	0.847	NPC472323
Intermediate Similarity	0.8457	NPC52557
Intermediate Similarity	0.8444	NPC15840

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD4602 OpenBabel08211705262D 27 31 0 0 1 0 0 0 0 0999 V2000 -2.9354 -1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2291 2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 -0.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 -0.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1604 -2.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -1.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 -2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2157 -1.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5463 -2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -2.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8347 -1.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 -1.4468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8353 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 -0.9645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8354 0.4823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8360 -2.4111 0.0000 N 0 0 3 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 -0.3041 2.2512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6704 0.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 1.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 26 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 14 2 0 0 0 0 8 16 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 12 22 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 1 0 0 0 18 22 1 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 20 3 1 6 0 0 0 21 19 1 6 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001618
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	15376
ChEBI
CAS Number

Drug Properties

Molecular Weight	354.19
ALogP	-0.4004
MLogP	3.22
XLogP	3.261
HDA	5
HBD	1
Rotatable Bonds	6
TPSA	54.7
RO5 Violation	0