ID: ALA5090012

Max Phase: Preclinical

Molecular Formula: C30H44FNO3

Molecular Weight: 485.68

Molecule Type: Unknown

Associated Items:

Representations

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

Standard InChI Key:  GIHLUJNHXLAZMM-YBHFBBKBSA-N

Associated Targets(non-human)

Clostridioides difficile 2968 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 485.68Molecular Weight (Monoisotopic): 485.3305AlogP: 6.17#Rotatable Bonds: 5
Polar Surface Area: 69.56Molecular Species: NEUTRALHBA: 3HBD: 3
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.65CX Basic pKa: CX LogP: 5.29CX LogD: 5.29
Aromatic Rings: 1Heavy Atoms: 35QED Weighted: 0.47Np Likeness Score: 1.11

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