| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA303207
Max Phase: Preclinical
Molecular Formula: C17H17NO3
Molecular Weight: 283.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(NC(=O)c2ccc(C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C17H17NO3/c1-11(2)12-7-9-15(10-8-12)18-16(19)13-3-5-14(6-4-13)17(20)21/h3-11H,1-2H3,(H,18,19)(H,20,21)
Standard InChI Key: LXTHJIKHOKOMPA-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: 283.33 | Molecular Weight (Monoisotopic): 283.1208 | AlogP: 3.76 | #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: 3.97 | CX LogD: 0.66 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.90 | Np Likeness Score: -0.90 |
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):