METHYL-CHOLATE

ID: ALA4800594

Chembl Id: CHEMBL4800594

PubChem CID: 57696913

Max Phase: Preclinical

Molecular Formula: C25H42O5

Molecular Weight: 422.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)CCC(C)C1CCC2C3C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O

Standard InChI:  InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14?,15-,16+,17?,18?,19?,20+,21-,23?,24-,25+/m0/s1

Standard InChI Key:  DLYVTEULDNMQAR-HNZPMJSMSA-N

Alternative Forms

1. Parent:

   

   ALA4800594

   methyl 4-[(3R,5S,7R,10S,12S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

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: 422.61

Molecular Weight (Monoisotopic): 422.3032

AlogP: 3.54

#Rotatable Bonds: 4

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: 2.64

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