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

ID: ALA4084451

Chembl Id: CHEMBL4084451

PubChem CID: 137646794

Max Phase: Preclinical

Molecular Formula: C26H42O4

Molecular Weight: 418.62

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](C(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C

Standard InChI:  InChI=1S/C26H42O4/c1-15(27)17-8-12-26(7)22(17)18(29)14-20-24(5)11-10-21(30-16(2)28)23(3,4)19(24)9-13-25(20,26)6/h17-22,29H,8-14H2,1-7H3/t17-,18-,19+,20-,21+,22+,24+,25-,26-/m1/s1

Standard InChI Key:  MLAAWJXDCTXSPC-XGWMCFOASA-N

Alternative Forms

1. Parent:

   

   ALA4084451

   ---

Molecule Features

Natural Product: Yes

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: 418.62

Molecular Weight (Monoisotopic): 418.3083

AlogP: 5.16

#Rotatable Bonds: 2

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: 2.96

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