| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5088991
Max Phase: Preclinical
Molecular Formula: C30H45NO2
Molecular Weight: 451.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](CCC(=O)Nc1ccccc1)[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/C30H45NO2/c1-20(9-14-28(33)31-22-7-5-4-6-8-22)25-12-13-26-24-11-10-21-19-23(32)15-17-29(21,2)27(24)16-18-30(25,26)3/h4-8,20-21,23-27,32H,9-19H2,1-3H3,(H,31,33)/t20-,21-,23-,24+,25-,26+,27+,29+,30-/m1/s1
Standard InChI Key: IVKADJQJFKFUJT-NSDFNNNCSA-N
Associated Targets(non-human)
Clostridioides difficile 2968 Activities
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 451.70 | Molecular Weight (Monoisotopic): 451.3450 | AlogP: 7.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.46 | CX LogD: 6.46 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.50 | Np Likeness Score: 1.33 |
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):