ID: ALA5083443

Max Phase: Preclinical

Molecular Formula: C30H44FNO3

Molecular Weight: 485.68

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](CCC(=O)Nc1cccc(F)c1)[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/C30H44FNO3/c1-18(7-12-28(35)32-21-6-4-5-20(31)16-21)24-10-11-25-23-9-8-19-15-22(33)13-14-29(19,2)26(23)17-27(34)30(24,25)3/h4-6,16,18-19,22-27,33-34H,7-15,17H2,1-3H3,(H,32,35)/t18-,19-,22-,23+,24-,25+,26+,27+,29+,30-/m1/s1

Standard InChI Key:  IBIYGBQSJWUFMC-BHSREEKESA-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: 485.68

Molecular Weight (Monoisotopic): 485.3305

AlogP: 6.17

#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: 13.65

CX Basic pKa:

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: 1.32

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