| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272602
Max Phase: Preclinical
Molecular Formula: C24H23N3O3
Molecular Weight: 401.47
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc3cc(C(=O)NC[C@H](N)Cc4ccccc4)ccc3o2)cc1
Standard InChI: InChI=1S/C24H23N3O3/c1-29-20-10-7-17(8-11-20)24-27-21-14-18(9-12-22(21)30-24)23(28)26-15-19(25)13-16-5-3-2-4-6-16/h2-12,14,19H,13,15,25H2,1H3,(H,26,28)/t19-/m1/s1
Standard InChI Key: KCTUJHBIJBZZSZ-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: 401.47 | Molecular Weight (Monoisotopic): 401.1739 | AlogP: 3.80 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.38 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.00 | CX LogP: 3.54 | CX LogD: 1.95 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -0.98 |
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):