NPASS drugs

Drug Information

Drug ID:	NPD5071
Drug Name:	Vesnarinone
Molecular Formula:	C22H25N3O4
Canonical SMILES:	COc1ccc(cc1OC)C(=O)N1CCN(CC1)c1ccc2c(c1)CCC(=O)N2
Standard InCHI:	InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26)
Standard InCHIKey:	ZVNYJIZDIRKMBF-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5071

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	301
0.1-0.2	1777
0.2-0.3	8041
0.3-0.4	4135
0.4-0.5	6640
0.5-0.6	8661
0.6-0.7	1207
0.7-0.8	121
0.8-0.85	7
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8421	NPC71124
Intermediate Similarity	0.8377	NPC5374
Intermediate Similarity	0.8307	NPC254957
Intermediate Similarity	0.8299	NPC207971
Intermediate Similarity	0.8265	NPC222561
Intermediate Similarity	0.8265	NPC308943
Intermediate Similarity	0.8256	NPC268077
Intermediate Similarity	0.798	NPC298449
Intermediate Similarity	0.798	NPC55470
Intermediate Similarity	0.7819	NPC222524

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Drug Structure

NPD5071 OpenBabel08211706322D 30 33 0 0 0 0 0 0 0 0999 V2000 10.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 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 8.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 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 6.0622 -3.5000 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 3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 7 2 0 0 0 0 3 16 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 25 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 16 22 1 0 0 0 0 17 24 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 23 1 0 0 0 0 21 26 2 0 0 0 0 22 25 1 0 0 0 0 22 27 2 0 0 0 0 23 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003894
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5663
ChEBI
CAS Number

Drug Properties

Molecular Weight	395.18
ALogP	-1.2164
MLogP	3.11
XLogP	1.965
HDA	5
HBD	1
Rotatable Bonds	7
TPSA	71.11
RO5 Violation	0