NPASS drugs

Drug Information

Drug ID:	NPD7732
Drug Name:	Bardoxolone Methyl
Molecular Formula:	C32H43NO4
Canonical SMILES:	N#CC1=C[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)OC)C
Standard InCHI:	InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1
Standard InCHIKey:	WPTTVJLTNAWYAO-KPOXMGGZSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7732

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	97
0.1-0.2	920
0.2-0.3	3867
0.3-0.4	12060
0.4-0.5	6484
0.5-0.6	4974
0.6-0.7	2229
0.7-0.8	258
0.8-0.85	1
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	0.8298	NPC469546
Intermediate Similarity	0.7957	NPC477289
Intermediate Similarity	0.7938	NPC230064
Intermediate Similarity	0.7912	NPC267517
Intermediate Similarity	0.7895	NPC477228
Intermediate Similarity	0.7872	NPC474537
Intermediate Similarity	0.7778	NPC472300
Intermediate Similarity	0.7766	NPC96095
Intermediate Similarity	0.7766	NPC312660
Intermediate Similarity	0.7755	NPC174167

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Drug Structure

NPD7732 OpenBabel08211712032D 37 41 0 0 1 0 0 0 0 0999 V2000 3.6343 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1561 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3578 1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 1.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 2.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 4.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8454 1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 1.4643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8454 1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 0.4881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3816 2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 1.9524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8454 0.4881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6908 -0.9762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5362 5.3690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 1.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 3.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -2.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -2.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 6 30 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 32 1 0 0 0 0 15 21 1 0 0 0 0 15 23 2 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 33 3 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 20 32 1 6 0 0 0 21 24 1 0 0 0 0 21 34 2 0 0 0 0 22 28 1 0 0 0 0 22 29 1 1 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 6 0 0 0 25 28 1 0 0 0 0 25 35 2 0 0 0 0 26 36 2 0 0 0 0 26 37 1 0 0 0 0 29 5 1 1 0 0 0 30 31 1 6 0 0 0 31 7 1 6 0 0 0 32 26 1 1 0 0 0 M END $$$$

External Identifiers

TTD	DCL000217
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	400769
ChEBI
CAS Number

Drug Properties

Molecular Weight	505.32
ALogP	2.8101
MLogP	4.43
XLogP	6.622
HDA	5
HBD	0
Rotatable Bonds	10
TPSA	84.23
RO5 Violation	1