ID: ALA3718418
Chembl Id: CHEMBL3718418
PubChem CID: 59314391
Max Phase: Preclinical
Molecular Formula: C20H18ClNO4
Molecular Weight: 371.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCOc1c(Cl)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
Standard InChI: InChI=1S/C20H18ClNO4/c1-2-10-26-17-15(8-5-9-16(17)21)18(23)22-20(19(24)25)11-13-6-3-4-7-14(13)12-20/h2-9H,1,10-12H2,(H,22,23)(H,24,25)
Standard InChI Key: KBANFOAVVPTUAL-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: 371.82 | Molecular Weight (Monoisotopic): 371.0924 | AlogP: 3.26 | #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: 3.49 | CX Basic pKa: ┄ | CX LogP: 4.04 | CX LogD: 0.66 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -0.70 |
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source(1):
