NPASS drugs

Drug Information

Drug ID:	NPD1296
Drug Name:	Irosustat
Molecular Formula:	C14H15NO5S
Canonical SMILES:	O=c1oc2cc(ccc2c2c1CCCCC2)OS(=O)(=O)N
Standard InCHI:	InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
Standard InCHIKey:	DSLPMJSGSBLWRE-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1296

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	253
0.1-0.2	1362
0.2-0.3	3432
0.3-0.4	8466
0.4-0.5	4325
0.5-0.6	4156
0.6-0.7	6774
0.7-0.8	2016
0.8-0.85	96
0.85-0.9	10
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
High Similarity	0.873	NPC319378
High Similarity	0.8647	NPC175159
High Similarity	0.864	NPC152306
High Similarity	0.864	NPC96705
High Similarity	0.8582	NPC55147
High Similarity	0.8571	NPC298796
High Similarity	0.8571	NPC472517
High Similarity	0.8527	NPC315807
High Similarity	0.8527	NPC472518
High Similarity	0.8507	NPC307289

Showing 1 to 10 of 200 entries

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Drug Structure

NPD1296 OpenBabel08211700192D 23 25 0 0 0 0 0 0 0 0999 V2000 -5.6547 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2209 -2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2209 -4.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2459 -2.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2459 -4.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 -0.8660 -2.5000 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 -3.4641 -3.0000 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 -3.4641 -4.0000 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 -4.5000 0.0000 C 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 -2.5981 -5.5000 0.0000 O 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 -1.7321 -4.0000 0.0000 O 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 0.0000 0.0000 0.0000 S 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 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 17 21 2 0 0 0 0 18 21 2 0 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003732; DCL000238
DrugBank	DB02292
ChEMBL	CHEMBL286738
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5287541
ChEBI
CAS Number	288628-05-7

Drug Properties

Molecular Weight	309.07
ALogP	-1.6578
MLogP	2.23
XLogP	1.5
HDA	4
HBD	1
Rotatable Bonds	3
TPSA	104.07
RO5 Violation	0