ID: ALA5091934

Max Phase: Preclinical

Molecular Formula: C31H47NO4

Molecular Weight: 497.72

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1NC(=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/C31H47NO4/c1-19(9-14-29(35)32-26-7-5-6-8-27(26)36-4)23-12-13-24-22-11-10-20-17-21(33)15-16-30(20,2)25(22)18-28(34)31(23,24)3/h5-8,19-25,28,33-34H,9-18H2,1-4H3,(H,32,35)/t19-,20-,21-,22+,23-,24+,25+,28+,30+,31-/m1/s1

Standard InChI Key:  JUEFEVUAKWLFGJ-PYAQVZDUSA-N

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

Properties

Molecular Weight: 497.72

Molecular Weight (Monoisotopic): 497.3505

AlogP: 6.04

#Rotatable Bonds: 6

Polar Surface Area: 78.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.49

CX Basic pKa:

CX LogP: 5.07

CX LogD: 5.07

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: 1.53

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