ID: ALA3715720
Chembl Id: CHEMBL3715720
PubChem CID: 59314284
Max Phase: Preclinical
Molecular Formula: C21H21NO4
Molecular Weight: 351.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCOc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
Standard InChI: InChI=1S/C21H21NO4/c1-3-11-26-18-14(2)7-6-10-17(18)19(23)22-21(20(24)25)12-15-8-4-5-9-16(15)13-21/h3-10H,1,11-13H2,2H3,(H,22,23)(H,24,25)
Standard InChI Key: BGHPCLFHLVTPQG-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: 351.40 | Molecular Weight (Monoisotopic): 351.1471 | AlogP: 2.91 | #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: 3.62 | CX Basic pKa: ┄ | CX LogP: 3.95 | CX LogD: 0.62 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: -0.54 |
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source(1):
