NPASS drugs

Drug Information

Drug ID:	NPD3475
Drug Name:	Triprolidine Hydrochloride
Molecular Formula:	C19H22N2.ClH
Canonical SMILES:	Cc1ccc(cc1)/C(=CCN1CCCC1)/c1ccccn1.Cl
Standard InCHI:	InChI=1S/C19H22N2.ClH/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;1H/b18-11+;
Standard InCHIKey:	WYUYEJNGHIOFOC-NWBUNABESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3475

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

NPD3475 OpenBabel08211703112D 22 23 0 0 0 0 0 0 0 0999 V2000 3.0981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 -5.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -6.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6097 -4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8007 -5.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 -1.6454 0.0000 Cl 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
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

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