| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272660
Max Phase: Preclinical
Molecular Formula: C24H19NO3
Molecular Weight: 369.42
Associated Items:
Representations
Canonical SMILES: CC(=O)N1/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C24H19NO3/c1-17(26)25-22-10-6-5-9-21(22)24(27)23(25)15-18-11-13-20(14-12-18)28-16-19-7-3-2-4-8-19/h2-15H,16H2,1H3/b23-15+
Standard InChI Key: YPQZROZHQLDOOQ-HZHRSRAPSA-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: 369.42 | Molecular Weight (Monoisotopic): 369.1365 | AlogP: 4.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -0.30 |
References
| 1. Sharma A, De Rosa M, Singla N, Singh G, Barnwal RP, Pandey A.. (2021) Tuberculosis: An Overview of the Immunogenic Response, Disease Progression, and Medicinal Chemistry Efforts in the Last Decade toward the Development of Potential Drugs for Extensively Drug-Resistant Tuberculosis Strains., 64 (8.0): [PMID:33826327] [10.1021/acs.jmedchem.0c01833] |
Source
Source(1):