ID: ALA3787129

Max Phase: Preclinical

Molecular Formula: C31H46O4

Molecular Weight: 482.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

Standard InChI:  InChI=1S/C31H46O4/c1-26(2)13-15-31(25(34)35-8)16-14-30(7)24(19(31)18-26)20(32)17-22-28(5)11-10-23(33)27(3,4)21(28)9-12-29(22,30)6/h17,19,21,24H,9-16,18H2,1-8H3/t19-,21-,24-,28-,29+,30+,31-/m0/s1

Standard InChI Key:  ZSKIWSWEZHHVGY-ZTPLMWSVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 482.71

Molecular Weight (Monoisotopic): 482.3396

AlogP: 6.71

#Rotatable Bonds: 1

Polar Surface Area: 60.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.74

CX LogD: 6.74

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: 2.87

References

1. Wong MH, Bryan HK, Copple IM, Jenkins RE, Chiu PH, Bibby J, Berry NG, Kitteringham NR, Goldring CE, O'Neill PM, Park BK..  (2016)  Design and Synthesis of Irreversible Analogues of Bardoxolone Methyl for the Identification of Pharmacologically Relevant Targets and Interaction Sites.,  59  (6): [PMID:26908173] [10.1021/acs.jmedchem.5b01292]

Source

Source(1):

• Scientific Literature