NPASS drugs

Drug Information

Drug ID:	NPD6874
Drug Name:	Repaglinide
Molecular Formula:	C27H36N2O4
Canonical SMILES:	CCOc1cc(ccc1C(=O)O)CC(=N[C@H](c1ccccc1N1CCCCC1)CC(C)C)O
Standard InCHI:	InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1
Standard InCHIKey:	FAEKWTJYAYMJKF-QHCPKHFHSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6874

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	204
0.1-0.2	999
0.2-0.3	3262
0.3-0.4	8162
0.4-0.5	3254
0.5-0.6	8595
0.6-0.7	6311
0.7-0.8	103
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7784	NPC28510
Intermediate Similarity	0.7772	NPC198160
Intermediate Similarity	0.767	NPC116178
Intermediate Similarity	0.7662	NPC15987
Intermediate Similarity	0.7653	NPC206109
Intermediate Similarity	0.7653	NPC114039
Intermediate Similarity	0.7633	NPC321166
Intermediate Similarity	0.7633	NPC217903
Intermediate Similarity	0.755	NPC234933
Intermediate Similarity	0.7548	NPC30749

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Drug Structure

NPD6874 OpenBabel08211710072D 35 37 0 0 1 0 0 0 0 0999 V2000 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 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 4.3301 5.5000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 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 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 N 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 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 33 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 21 2 0 0 0 0 11 24 2 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 22 1 0 0 0 0 14 29 1 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 16 1 6 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 33 1 0 0 0 0 26 28 2 3 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 30 34 1 0 0 0 0 32 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000133
DrugBank	DB00912
ChEMBL	CHEMBL1272
IUPHAR/BPS	6841
PharmaGKB	PA451234
KEGG Drug	D00594
PubChem CID	65981
ChEBI	8805
CAS Number	135062-02-1

Drug Properties

Molecular Weight	452.27
ALogP	-0.2496
MLogP	3.77
XLogP	7.124
HDA	5
HBD	2
Rotatable Bonds	15
TPSA	82.36
RO5 Violation	1