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-(hydroxymethyl)-4-methoxy-2-(2-methoxyethyl)butan-1-one

ID: ALA5284331

Max Phase: Preclinical

Molecular Formula: C28H46O5

Molecular Weight: 462.67

Names and Identifiers

Canonical SMILES:  COCCC(CO)(CCOC)C(=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/C28H46O5/c1-26-10-9-21-19(6-5-18-15-23-24(33-23)16-27(18,21)2)20(26)7-8-22(26)25(30)28(17-29,11-13-31-3)12-14-32-4/h18-24,29H,5-17H2,1-4H3/t18-,19-,20-,21-,22+,23-,24+,26-,27-/m0/s1

Standard InChI Key:  XFCADDNODBZLEV-RFZBSLDMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5284331

   ---

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: 462.67

Molecular Weight (Monoisotopic): 462.3345

AlogP: 4.64

#Rotatable Bonds: 9

Polar Surface Area: 68.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: 1.66

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