ID: ALA3714900
Chembl Id: CHEMBL3714900
PubChem CID: 59314091
Max Phase: Preclinical
Molecular Formula: C23H21NO4
Molecular Weight: 375.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc2ccccc2c1C(=O)NC1(C(=O)O)Cc2ccccc2C1
Standard InChI: InChI=1S/C23H21NO4/c1-2-28-19-12-11-15-7-5-6-10-18(15)20(19)21(25)24-23(22(26)27)13-16-8-3-4-9-17(16)14-23/h3-12H,2,13-14H2,1H3,(H,24,25)(H,26,27)
Standard InChI Key: HRPVFPJSKUAKRD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 375.42 | Molecular Weight (Monoisotopic): 375.1471 | AlogP: 3.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.79 | CX Basic pKa: ┄ | CX LogP: 4.06 | CX LogD: 0.79 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -0.53 |
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source(1):
