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

ID: ALA4102864

Chembl Id: CHEMBL4102864

PubChem CID: 137656587

Max Phase: Preclinical

Molecular Formula: C24H40O4

Molecular Weight: 392.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H](O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C

Standard InChI:  InChI=1S/C24H40O4/c1-14(25)28-19-9-10-22(4)17(21(19,2)3)8-12-23(5)18(22)13-16(27)20-15(26)7-11-24(20,23)6/h15-20,26-27H,7-13H2,1-6H3/t15-,16+,17-,18+,19-,20-,22-,23+,24+/m0/s1

Standard InChI Key:  XATLHNQIRONEBQ-AIPFBEDTSA-N

Alternative Forms

1. Parent:

   

   ALA4102864

   ---

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: 4.32

#Rotatable Bonds: 1

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.65

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