NPASS drugs

Drug Information

Drug ID:	NPD3476
Drug Name:	Triprolidine
Molecular Formula:	C19H22N2
Canonical SMILES:	Cc1ccc(cc1)/C(=CCN1CCCC1)/c1ccccn1
Standard InCHI:	InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+
Standard InCHIKey:	CBEQULMOCCWAQT-WOJGMQOQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3476

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	582
0.1-0.2	5508
0.2-0.3	13975
0.3-0.4	6498
0.4-0.5	1900
0.5-0.6	1374
0.6-0.7	734
0.7-0.8	228
0.8-0.85	73
0.85-0.9	18
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	0.896	NPC48564
High Similarity	0.896	NPC182570
High Similarity	0.896	NPC265605
High Similarity	0.8806	NPC251722
High Similarity	0.8806	NPC150259
High Similarity	0.8806	NPC314102
High Similarity	0.879	NPC297486
High Similarity	0.879	NPC471402
High Similarity	0.879	NPC240136
High Similarity	0.872	NPC91958

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Drug Structure

NPD3476 OpenBabel08211703112D 21 23 0 0 0 0 0 0 0 0999 V2000 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -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 5.9128 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -1.7024 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 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 1.5000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 -0.0000 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 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 19 2 0 0 0 0 7 9 1 0 0 0 0 7 16 2 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 21 1 0 0 0 0 15 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001065
DrugBank	DB00427
ChEMBL	CHEMBL855
IUPHAR/BPS	1228
PharmaGKB	PA451797
KEGG Drug	D01782
PubChem CID	5282443
ChEBI	84116
CAS Number	486-12-4

Drug Properties

Molecular Weight	278.18
ALogP	0.3862
MLogP	3.33
XLogP	5.944
HDA	2
HBD	0
Rotatable Bonds	5
TPSA	16.13
RO5 Violation	1