| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272195
Max Phase: Preclinical
Molecular Formula: C23H21N3O3
Molecular Weight: 387.44
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc3cc(NC(=O)[C@H](N)Cc4ccccc4)ccc3o2)cc1
Standard InChI: InChI=1S/C23H21N3O3/c1-28-18-10-7-16(8-11-18)23-26-20-14-17(9-12-21(20)29-23)25-22(27)19(24)13-15-5-3-2-4-6-15/h2-12,14,19H,13,24H2,1H3,(H,25,27)/t19-/m1/s1
Standard InChI Key: BHAHOFHDWREQGR-LJQANCHMSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 387.44 | Molecular Weight (Monoisotopic): 387.1583 | AlogP: 4.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.87 | CX Basic pKa: 8.00 | CX LogP: 3.73 | CX LogD: 3.03 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.00 |
References
| 1. Pepi MJ, Chacko S, Kopetz N, Boshoff HIM, Cuny GD, Hedstrom L.. (2023) Nonhydrolyzable d‑phenylalanine-benzoxazole derivatives retain antitubercular activity., 80 [PMID:36572353] [10.1016/j.bmcl.2022.129116] |
Source
Source(1):