(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-(hydroxymethyl)-4,4,8,10,14-pentamethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

ID: ALA4065535

Chembl Id: CHEMBL4065535

PubChem CID: 137632590

Max Phase: Preclinical

Molecular Formula: C23H40O3

Molecular Weight: 364.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H](CO)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

Standard InChI:  InChI=1S/C23H40O3/c1-20(2)16-7-11-22(4)17(21(16,3)9-8-18(20)26)12-15(25)19-14(13-24)6-10-23(19,22)5/h14-19,24-26H,6-13H2,1-5H3/t14-,15-,16+,17-,18+,19+,21+,22-,23-/m1/s1

Standard InChI Key:  RUCUMAJZZYCVKB-QABJIJTISA-N

Alternative Forms

1. Parent:

   

   ALA4065535

   ---

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: 364.57

Molecular Weight (Monoisotopic): 364.2977

AlogP: 4.00

#Rotatable Bonds: 1

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: ┄

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: 3.02

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