1-((1S,3aS,3bR,5aS,6aS,7aR,8aS,8bS,10aS)-8a,10a-dimethylhexadecahydro-1H-cyclopenta[7,8]phenanthro[2,3-b]oxiren-1-yl)-2-methoxyethan-1-one

ID: ALA5268883

Max Phase: Preclinical

Molecular Formula: C22H34O3

Molecular Weight: 346.51

Names and Identifiers

Canonical SMILES:  COCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C22H34O3/c1-21-9-8-16-14(15(21)6-7-17(21)18(23)12-24-3)5-4-13-10-19-20(25-19)11-22(13,16)2/h13-17,19-20H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,19-,20+,21-,22-/m0/s1

Standard InChI Key:  QXEZJPBANGODQJ-GQJKJRBPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5268883

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 346.51

Molecular Weight (Monoisotopic): 346.2508

AlogP: 4.24

#Rotatable Bonds: 3

Polar Surface Area: 38.83

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: ┄

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: 2.07

References

1. Blanco MJ, La D, Coughlin Q, Newman CA, Griffin AM, Harrison BL, Salituro FG..  (2018)  Breakthroughs in neuroactive steroid drug discovery.,  28  (2): [PMID:29223589] [10.1016/j.bmcl.2017.11.043]

Source

Source(1):

• Scientific Literature