ID: ALA5074872

Max Phase: Preclinical

Molecular Formula: C31H46FNO3

Molecular Weight: 499.71

Molecule Type: Unknown

Representations

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

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

Standard InChI Key:  MHIWUXMAXMDLEK-AYVSTMMCSA-N

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

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: 5.88

CX LogD: 5.88

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: 1.20

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