NPASS drugs

Drug Information

Drug ID:	NPD878
Drug Name:	Nizatidine
Molecular Formula:	C12H21N5O2S2
Canonical SMILES:	CNC(=CN(=O)=O)NCCSCc1csc(n1)CN(C)C
Standard InCHI:	InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3
Standard InCHIKey:	SGXXNSQHWDMGGP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD878

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	10287
0.1-0.2	16397
0.2-0.3	3404
0.3-0.4	656
0.4-0.5	121
0.5-0.6	23
0.6-0.7	1
0.7-0.8	1
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7264	NPC323937
Remote Similarity	0.6531	NPC148983
Remote Similarity	0.5814	NPC214375
Remote Similarity	0.5606	NPC135558

Drug Structure

NPD878 OpenBabel08201723412D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.5392 -6.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 -3.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 -3.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 -5.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 -4.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 -5.0885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 -4.0704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 0.6994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 -6.7065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 -6.8111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6309 -7.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -2.2433 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 -0.7202 -4.2795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 -3.2614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 20 1 0 0 0 0 6 11 2 3 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000339
DrugBank	DB00585
ChEMBL	CHEMBL3183075
IUPHAR/BPS
PharmaGKB	PA164752234
KEGG Drug	D00440
PubChem CID
ChEBI	7601
CAS Number	76963-41-2

Drug Properties

Molecular Weight	331.11
ALogP	0.768
MLogP	1.79
XLogP	1.828
HDA	4
HBD	2
Rotatable Bonds	14
TPSA	136.87
RO5 Violation	0