ID: ALA5077741

Max Phase: Preclinical

Molecular Formula: C30H45NO3

Molecular Weight: 467.69

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](CCC(=O)Nc1ccccc1)[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/C30H45NO3/c1-19(9-12-27(34)31-21-7-5-4-6-8-21)23-10-11-24-28-25(14-16-30(23,24)3)29(2)15-13-22(32)17-20(29)18-26(28)33/h4-8,19-20,22-26,28,32-33H,9-18H2,1-3H3,(H,31,34)/t19-,20+,22-,23-,24+,25+,26-,28+,29+,30-/m1/s1

Standard InChI Key:  XQAOJNYOXOQRTQ-CMLBRSAOSA-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: 467.69

Molecular Weight (Monoisotopic): 467.3399

AlogP: 6.03

#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:

CX Basic pKa:

CX LogP: 5.15

CX LogD: 5.15

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: 1.45

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