ID: ALA320044

Max Phase: Preclinical

Molecular Formula: C33H51NO3

Molecular Weight: 509.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NC6CC6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O

Standard InChI:  InChI=1S/C33H51NO3/c1-28(2)24-10-13-33(7)26(31(24,5)12-11-25(28)36)23(35)18-21-22-19-30(4,27(37)34-20-8-9-20)15-14-29(22,3)16-17-32(21,33)6/h18,20,22,24-26,36H,8-17,19H2,1-7H3,(H,34,37)/t22-,24?,25-,26?,29+,30-,31-,32+,33+/m0/s1

Standard InChI Key:  DOBYIOVYOACSOF-DGSIWXLQSA-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: 509.78

Molecular Weight (Monoisotopic): 509.3869

AlogP: 6.61

#Rotatable Bonds: 2

Polar Surface Area: 66.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.05

CX LogP: 5.91

CX LogD: 5.91

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: 2.50

References

1. Vicker N, Su X, Lawrence H, Cruttenden A, Purohit A, Reed MJ, Potter BV..  (2004)  A novel 18 beta-glycyrrhetinic acid analogue as a potent and selective inhibitor of 11 beta-hydroxysteroid dehydrogenase 2.,  14  (12): [PMID:15149687] [10.1016/s0960-894x(04)00488-3]

Source

Source(1):

• Scientific Literature