CHOLEST-4,6-DIEN-3-ONE

ID: ALA4799620

Chembl Id: CHEMBL4799620

Cas Number: 566-93-8

PubChem CID: 273688

Max Phase: Preclinical

Molecular Formula: C27H42O

Molecular Weight: 382.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CCCC(C)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C

Standard InChI:  InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,22-25H,6-8,11-16H2,1-5H3

Standard InChI Key:  XIWMRKFKSRYSIJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4799620

   4,6-Cholestadien-3-one

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 382.63

Molecular Weight (Monoisotopic): 382.3236

AlogP: 7.37

#Rotatable Bonds: 5

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.32

CX LogD: 7.32

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: 2.50

References

1. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]

Source

Source(1):

• IMI-CARE SARS-CoV-2 Data