NPASS drugs

Drug Information

Drug ID:	NPD9436
Drug Name:	Famotidine
Molecular Formula:	C8H15N7O2S3
Canonical SMILES:	N=C(NS(=O)(=O)N)CCSCc1csc(n1)NC(=N)N
Standard InCHI:	InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
Standard InCHIKey:	XUFQPHANEAPEMJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9436

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	16233
0.1-0.2	11735
0.2-0.3	2431
0.3-0.4	364
0.4-0.5	113
0.5-0.6	12
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC323937
Remote Similarity	0.6354	NPC148983

Drug Structure

NPD9436 OpenBabel08211713352D 28 28 0 0 0 0 0 0 0 0999 V2000 0.8660 -2.5000 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 5.9480 1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5358 0.4115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 2.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9535 1.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -0.6636 0.0000 S 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 1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 -0.5021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3493 2.2386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7670 2.9431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 1.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 19 1 0 0 0 0 5 13 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 20 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 17 20 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000341
DrugBank	DB00927
ChEMBL	CHEMBL902
IUPHAR/BPS	7074
PharmaGKB	PA449586
KEGG Drug	D00318
PubChem CID	5702160
ChEBI	4975
CAS Number	76824-35-6

Drug Properties

Molecular Weight	337.04
ALogP	-0.6434
MLogP	1.02
XLogP	0.151
HDA	9
HBD	6
Rotatable Bonds	11
TPSA	232.75
RO5 Violation	1