1-((3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12,17-trihydroxy-4,4,8,10,14-pentamethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

ID: ALA4059599

Chembl Id: CHEMBL4059599

PubChem CID: 137635838

Max Phase: Preclinical

Molecular Formula: C24H40O4

Molecular Weight: 392.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)[C@]1(O)CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C

Standard InChI:  InChI=1S/C24H40O4/c1-14(25)24(28)12-11-23(6)19(24)15(26)13-17-21(4)9-8-18(27)20(2,3)16(21)7-10-22(17,23)5/h15-19,26-28H,7-13H2,1-6H3/t15-,16+,17-,18+,19+,21+,22-,23-,24-/m1/s1

Standard InChI Key:  NTGOOMPVIVWMNT-YGUNCSITSA-N

Alternative Forms

1. Parent:

   

   ALA4059599

   ---

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

Calculated Properties

Molecular Weight: 392.58

Molecular Weight (Monoisotopic): 392.2927

AlogP: 3.71

#Rotatable Bonds: 1

Polar Surface Area: 77.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.76

CX Basic pKa: ┄

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: 2.92

References

1. Shao LD, Bao Y, Shen Y, Su J, Leng Y, Zhao QS..  (2017)  Synthesis of selective 11β-HSD1 inhibitors based on dammarane scaffold.,  135  [PMID:28458137] [10.1016/j.ejmech.2017.04.059]

Source

Source(1):

• Scientific Literature