ID: ALA5086115

Max Phase: Preclinical

Molecular Formula: C31H47NO3

Molecular Weight: 481.72

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]3CC[C@]12C

Standard InChI:  InChI=1S/C31H47NO3/c1-20(9-14-29(34)32-27-7-5-6-8-28(27)35-4)24-12-13-25-23-11-10-21-19-22(33)15-17-30(21,2)26(23)16-18-31(24,25)3/h5-8,20-26,33H,9-19H2,1-4H3,(H,32,34)/t20-,21-,22-,23+,24-,25+,26+,30+,31-/m1/s1

Standard InChI Key:  MDQNHQMFLUNYOY-XARXUAFMSA-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: 481.72

Molecular Weight (Monoisotopic): 481.3556

AlogP: 7.07

#Rotatable Bonds: 6

Polar Surface Area: 58.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.49

CX Basic pKa:

CX LogP: 6.30

CX LogD: 6.30

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: 1.21

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