NPASS drugs

Drug Information

Drug ID:	NPD3496
Drug Name:	oxeglitazar
Molecular Formula:	C19H22O4
Canonical SMILES:	COc1ccc2c(c1)C(=CC(CO2)(C)C)/C=C/C(=C/C(=O)O)/C
Standard InCHI:	InChI=1S/C19H22O4/c1-13(9-18(20)21)5-6-14-11-19(2,3)12-23-17-8-7-15(22-4)10-16(14)17/h5-11H,12H2,1-4H3,(H,20,21)/b6-5+,13-9+
Standard InCHIKey:	FVGXANXBVWECQE-BYWGDBCOSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3496

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	167
0.1-0.2	1053
0.2-0.3	2522
0.3-0.4	6309
0.4-0.5	7121
0.5-0.6	3060
0.6-0.7	8493
0.7-0.8	2056
0.8-0.85	101
0.85-0.9	8
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	0.8824	NPC98748
High Similarity	0.8718	NPC87563
High Similarity	0.8678	NPC322569
High Similarity	0.8618	NPC248786
High Similarity	0.8607	NPC476165
High Similarity	0.8595	NPC14177
High Similarity	0.8571	NPC163398
High Similarity	0.8537	NPC302211
Intermediate Similarity	0.8492	NPC95034
Intermediate Similarity	0.8492	NPC142087

Showing 1 to 10 of 200 entries

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Drug Structure

NPD3496 OpenBabel08211703112D 24 25 0 0 0 0 0 0 0 0999 V2000 2.3562 -4.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 -3.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 -5.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 -4.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 -6.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 -6.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 -6.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -2.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 -7.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 19 1 0 0 0 0 12 23 1 0 0 0 0 14 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010778
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	314.15
ALogP	2.0276
MLogP	3.11
XLogP	3.403
HDA	2
HBD	1
Rotatable Bonds	9
TPSA	55.76
RO5 Violation	0