NPASS drugs

Drug Information

Drug ID:	NPD3356
Drug Name:	Ketotifen
Molecular Formula:	C19H19NOS
Canonical SMILES:	CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1
Standard InCHI:	InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
Standard InCHIKey:	ZCVMWBYGMWKGHF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3356

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	150
0.1-0.2	1418
0.2-0.3	5914
0.3-0.4	12556
0.4-0.5	9958
0.5-0.6	795
0.6-0.7	96
0.7-0.8	3
0.8-0.85	0
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	0.7377	NPC167336
Intermediate Similarity	0.7025	NPC120203
Intermediate Similarity	0.7	NPC175376
Remote Similarity	0.6713	NPC130655
Remote Similarity	0.6552	NPC307163
Remote Similarity	0.6508	NPC11466
Remote Similarity	0.6475	NPC473661
Remote Similarity	0.6462	NPC55529
Remote Similarity	0.6423	NPC71140
Remote Similarity	0.6393	NPC284475

Showing 1 to 10 of 193 entries

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Drug Structure

NPD3356 OpenBabel08211703112D 22 25 0 0 0 0 0 0 0 0999 V2000 -5.8215 0.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 -4.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 -3.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 -3.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3877 -2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0895 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2235 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5461 0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9555 -0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0895 0.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5998 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 -2.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2235 -0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6991 -2.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 -2.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2103 -1.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 -0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9555 0.4137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7869 -1.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 20 1 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000329
DrugBank	DB00920
ChEMBL	CHEMBL534
IUPHAR/BPS	7206
PharmaGKB	PA450152
KEGG Drug	D01332
PubChem CID	3827
ChEBI	92511
CAS Number	34580-13-7

Drug Properties

Molecular Weight	309.12
ALogP	1.0881
MLogP	3.22
XLogP	3.886
HDA	2
HBD	0
Rotatable Bonds	1
TPSA	48.55
RO5 Violation	0