NPASS drugs

Drug Information

Drug ID:	NPD3354
Drug Name:	Indeglitazar
Molecular Formula:	C19H19NO6S
Canonical SMILES:	COc1ccc(cc1)S(=O)(=O)n1cc(c2c1ccc(c2)OC)CCC(=O)O
Standard InCHI:	InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)
Standard InCHIKey:	YMPALHOKRBVHOJ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3354

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	281
0.1-0.2	1797
0.2-0.3	8765
0.3-0.4	3894
0.4-0.5	12286
0.5-0.6	2353
0.6-0.7	1267
0.7-0.8	245
0.8-0.85	2
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8077	NPC193238
Intermediate Similarity	0.802	NPC307963
Intermediate Similarity	0.7941	NPC251090
Intermediate Similarity	0.7874	NPC213308
Intermediate Similarity	0.7874	NPC315491
Intermediate Similarity	0.7874	NPC45459
Intermediate Similarity	0.7871	NPC76748
Intermediate Similarity	0.785	NPC266931
Intermediate Similarity	0.7844	NPC60621
Intermediate Similarity	0.7833	NPC92111

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Drug Structure

NPD3354 OpenBabel08211703112D 28 30 0 0 0 0 0 0 0 0999 V2000 -4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 3.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 3.3479 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 2.4563 2.1230 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 1.7872 1.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 4.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 3.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5388 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 2.1473 3.0741 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 0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2688 5.0704 0.0000 C 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 -0.8621 5.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 4.9659 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 -4.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 3.8172 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 -2.8511 5.7749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 14 2 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 27 1 0 0 0 0 22 28 1 0 0 0 0 23 27 2 0 0 0 0 24 27 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002863
DrugBank	DB07724
ChEMBL	CHEMBL1232583
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11395145
ChEBI
CAS Number	835619-41-5

Drug Properties

Molecular Weight	389.09
ALogP	-1.1827
MLogP	2.67
XLogP	2.623
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	103.21
RO5 Violation	0