NPASS drugs

Drug Information

Drug ID:	NPD4062
Drug Name:	Tesaglitazar
Molecular Formula:	C20H24O7S
Canonical SMILES:	CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCc1ccc(cc1)OS(=O)(=O)C
Standard InCHI:	InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1
Standard InCHIKey:	CXGTZJYQWSUFET-IBGZPJMESA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4062

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	174
0.1-0.2	873
0.2-0.3	2285
0.3-0.4	5692
0.4-0.5	8037
0.5-0.6	3310
0.6-0.7	8802
0.7-0.8	1701
0.8-0.85	15
0.85-0.9	1
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	0.8629	NPC51345
Intermediate Similarity	0.8358	NPC241354
Intermediate Similarity	0.8217	NPC264976
Intermediate Similarity	0.8182	NPC14141
Intermediate Similarity	0.8182	NPC473942
Intermediate Similarity	0.8156	NPC288452
Intermediate Similarity	0.8156	NPC289690
Intermediate Similarity	0.8095	NPC48525
Intermediate Similarity	0.8085	NPC284409
Intermediate Similarity	0.8071	NPC71638

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Drug Structure

NPD4062 OpenBabel08211704332D 29 30 0 0 1 0 0 0 0 0999 V2000 10.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 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 3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.3301 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 9.0000 -5.1962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -6.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -6.9282 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 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.3301 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 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -7.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 28 1 0 0 0 0 3 25 1 0 0 0 0 4 10 1 0 0 0 0 4 15 2 0 0 0 0 5 11 2 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 14 1 6 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 29 1 0 0 0 0 23 28 2 0 0 0 0 24 28 2 0 0 0 0 27 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC005195
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	208901
ChEBI
CAS Number

Drug Properties

Molecular Weight	408.12
ALogP	-0.3133
MLogP	2.78
XLogP	3.417
HDA	5
HBD	1
Rotatable Bonds	14
TPSA	107.51
RO5 Violation	1