ID: ALA3715405
Chembl Id: CHEMBL3715405
PubChem CID: 59314401
Max Phase: Preclinical
Molecular Formula: C22H23NO4
Molecular Weight: 365.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)c1OCC1CC1
Standard InChI: InChI=1S/C22H23NO4/c1-14-5-4-8-18(19(14)27-13-15-9-10-15)20(24)23-22(21(25)26)11-16-6-2-3-7-17(16)12-22/h2-8,15H,9-13H2,1H3,(H,23,24)(H,25,26)
Standard InChI Key: LQYWUXJBHFXOOE-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: 365.43 | Molecular Weight (Monoisotopic): 365.1627 | AlogP: 3.14 | #Rotatable Bonds: 6 |
| 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: 3.53 | CX Basic pKa: ┄ | CX LogP: 4.00 | CX LogD: 0.64 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.82 | Np Likeness Score: -0.61 |
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source(1):
