NPASS drugs

Drug Information

Drug ID:	NPD493
Drug Name:	Sulfamethoxypyridazine
Molecular Formula:	C11H12N4O3S
Canonical SMILES:	COc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)N
Standard InCHI:	InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)
Standard InCHIKey:	VLYWMPOKSSWJAL-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD493

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	468
0.1-0.2	10602
0.2-0.3	3361
0.3-0.4	12856
0.4-0.5	3372
0.5-0.6	228
0.6-0.7	3
0.7-0.8	0
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
Remote Similarity	0.6333	NPC477888
Remote Similarity	0.6291	NPC264782
Remote Similarity	0.6093	NPC226914
Remote Similarity	0.5926	NPC168486
Remote Similarity	0.5926	NPC222592
Remote Similarity	0.5912	NPC285635
Remote Similarity	0.5899	NPC26872
Remote Similarity	0.5887	NPC315403
Remote Similarity	0.5879	NPC177404
Remote Similarity	0.5851	NPC473432
Remote Similarity	0.5801	NPC26850
Remote Similarity	0.5775	NPC258773
Remote Similarity	0.5774	NPC208022
Remote Similarity	0.5765	NPC134079
Remote Similarity	0.5746	NPC477889
Remote Similarity	0.5744	NPC74382
Remote Similarity	0.5744	NPC206251
Remote Similarity	0.5722	NPC476518
Remote Similarity	0.5691	NPC121658
Remote Similarity	0.5691	NPC14651
Remote Similarity	0.5685	NPC471593
Remote Similarity	0.5676	NPC118511
Remote Similarity	0.5671	NPC315632
Remote Similarity	0.5668	NPC1527
Remote Similarity	0.5648	NPC161887
Remote Similarity	0.5647	NPC297584
Remote Similarity	0.5635	NPC224327
Remote Similarity	0.5628	NPC316910

Drug Structure

NPD493 OpenBabel08201723202D 22 23 0 0 0 0 0 0 0 0999 V2000 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 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 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 N 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 2.5981 1.5000 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 3.4641 3.0000 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 -4.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 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 18 1 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 17 19 2 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	280.06
ALogP	-1.7382
MLogP	1.79
XLogP	1.266
HDA	6
HBD	2
Rotatable Bonds	6
TPSA	115.58
RO5 Violation	0