ID: ALA3716140
Chembl Id: CHEMBL3716140
PubChem CID: 25160407
Max Phase: Preclinical
Molecular Formula: C21H23NO4
Molecular Weight: 353.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)c1OC(C)C
Standard InChI: InChI=1S/C21H23NO4/c1-13(2)26-18-14(3)7-6-10-17(18)19(23)22-21(20(24)25)11-15-8-4-5-9-16(15)12-21/h4-10,13H,11-12H2,1-3H3,(H,22,23)(H,24,25)
Standard InChI Key: FDPUDIAMESRREB-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: 353.42 | Molecular Weight (Monoisotopic): 353.1627 | AlogP: 3.13 | #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: 3.74 | CX Basic pKa: ┄ | CX LogP: 4.00 | CX LogD: 0.71 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.87 | Np Likeness Score: -0.70 |
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source(1):
