N-(2'-Methyl-5'-fluorophenyl)-3-alpha,7-beta-dihydroxy-5-beta-cholan-24-amide

ID: ALA5092542

PubChem CID: 166634731

Max Phase: Preclinical

Molecular Formula: C31H46FNO3

Molecular Weight: 499.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(F)cc1NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C31H46FNO3/c1-18(6-10-28(36)33-26-17-21(32)7-5-19(26)2)23-8-9-24-29-25(12-14-31(23,24)4)30(3)13-11-22(34)15-20(30)16-27(29)35/h5,7,17-18,20,22-25,27,29,34-35H,6,8-16H2,1-4H3,(H,33,36)/t18-,20+,22-,23-,24+,25+,27+,29+,30+,31-/m1/s1

Standard InChI Key:  SGQIHGBJYFYCPM-PGGCCGQUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5092542

   ---

Molecule Features

Natural Product: No

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: 499.71

Molecular Weight (Monoisotopic): 499.3462

AlogP: 6.48

#Rotatable Bonds: 5

Polar Surface Area: 69.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.72

CX Basic pKa: ┄

CX LogP: 5.80

CX LogD: 5.80

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: 0.99

References

1. Sharma SK, Yip C, Simon MP, Phan J, Abel-Santos E, Firestine SM..  (2021)  Studies on the Importance of the 7α-, and 12α- hydroxyl groups of N-Aryl-3α,7α,12α-trihydroxy-5β-cholan-24-amides on their Antigermination Activity Against a Hypervirulent Strain of Clostridioides (Clostridium) difficile.,  52  [PMID:34837818] [10.1016/j.bmc.2021.116503]

Source

Source(1):

• Scientific Literature