NPASS drugs

Drug Information

Drug ID:	NPD492
Drug Name:	Sulfalene
Molecular Formula:	C11H12N4O3S
Canonical SMILES:	COc1ncc[nH]c1=NS(=O)(=O)c1ccc(cc1)N
Standard InCHI:	InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)
Standard InCHIKey:	KXRZBTAEDBELFD-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD492

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	176
0.1-0.2	9285
0.2-0.3	13872
0.3-0.4	5232
0.4-0.5	2129
0.5-0.6	181
0.6-0.7	14
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	0.7477	NPC315403
Remote Similarity	0.6991	NPC43655
Remote Similarity	0.687	NPC107135
Remote Similarity	0.6515	NPC218710
Remote Similarity	0.6356	NPC297532
Remote Similarity	0.6349	NPC474430
Remote Similarity	0.6316	NPC307456
Remote Similarity	0.6306	NPC35599
Remote Similarity	0.6207	NPC15839
Remote Similarity	0.6207	NPC134825
Remote Similarity	0.6154	NPC321053
Remote Similarity	0.6143	NPC283130
Remote Similarity	0.6143	NPC328683
Remote Similarity	0.6116	NPC92689
Remote Similarity	0.6	NPC317400
Remote Similarity	0.5985	NPC164802
Remote Similarity	0.5982	NPC66775
Remote Similarity	0.5929	NPC301874
Remote Similarity	0.5882	NPC314141
Remote Similarity	0.586	NPC321617
Remote Similarity	0.5856	NPC271732
Remote Similarity	0.5854	NPC78154
Remote Similarity	0.584	NPC476483
Remote Similarity	0.5833	NPC229477
Remote Similarity	0.5802	NPC328877
Remote Similarity	0.5758	NPC313362
Remote Similarity	0.5755	NPC125416
Remote Similarity	0.5705	NPC476685
Remote Similarity	0.5705	NPC476687
Remote Similarity	0.5705	NPC476689
Remote Similarity	0.5683	NPC288232
Remote Similarity	0.5613	NPC2823
Remote Similarity	0.5612	NPC205652
Remote Similarity	0.561	NPC469897
Remote Similarity	0.56	NPC32858
Remote Similarity	0.56	NPC194857

Drug Structure

NPD492 OpenBabel08201723202D 22 23 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 -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 2.5981 -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 -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 0.8660 -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 1.7321 -3.0000 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 -0.0000 -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 1.7321 0.0000 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 13 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 3 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 22 1 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 17 19 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001199
DrugBank	DB00664
ChEMBL	CHEMBL1525826
IUPHAR/BPS
PharmaGKB	PA164747038
KEGG Drug	D01216
PubChem CID	9047
ChEBI	32162
CAS Number	152-47-6

Drug Properties

Molecular Weight	280.06
ALogP	-3.2578
MLogP	1.79
XLogP	1.559
HDA	7
HBD	2
Rotatable Bonds	5
TPSA	114.52
RO5 Violation	0