| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA305001
Max Phase: Preclinical
Molecular Formula: C20H15NO3
Molecular Weight: 317.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(C(=O)Nc2cccc(-c3ccccc3)c2)cc1
Standard InChI: InChI=1S/C20H15NO3/c22-19(15-9-11-16(12-10-15)20(23)24)21-18-8-4-7-17(13-18)14-5-2-1-3-6-14/h1-13H,(H,21,22)(H,23,24)
Standard InChI Key: KOBDBIAJNUHSKK-UHFFFAOYSA-N
Associated Targets(Human)
Panel leukemia (Carcinoma cell lines) 209 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 317.34 | Molecular Weight (Monoisotopic): 317.1052 | AlogP: 4.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.69 | CX Basic pKa: | CX LogP: 4.37 | CX LogD: 1.06 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -0.95 |
References
| 1. Kagechika H, Kawachi E, Hashimoto Y, Himi T, Shudo K.. (1988) Retinobenzoic acids. 1. Structure-activity relationships of aromatic amides with retinoidal activity., 31 (11): [PMID:3184125] [10.1021/jm00119a021] |
Source
Source(1):