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

ID: ALA4102413

Chembl Id: CHEMBL4102413

PubChem CID: 137662211

Max Phase: Preclinical

Molecular Formula: C22H38O2

Molecular Weight: 334.54

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]4CCC[C@@]4(C)[C@]3(C)CC[C@@H]12

Standard InChI:  InChI=1S/C22H38O2/c1-19(2)16-8-12-22(5)17(20(16,3)11-9-18(19)24)13-15(23)14-7-6-10-21(14,22)4/h14-18,23-24H,6-13H2,1-5H3/t14-,15+,16-,17+,18-,20-,21+,22+/m0/s1

Standard InChI Key:  FTLULZAZAZATSH-CLIKDFRBSA-N

Alternative Forms

1. Parent:

   

   ALA4102413

   ---

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: 334.54

Molecular Weight (Monoisotopic): 334.2872

AlogP: 4.78

#Rotatable Bonds: ┄

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: 3.00

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