ID: ALA3717266
Chembl Id: CHEMBL3717266
PubChem CID: 25159359
Max Phase: Preclinical
Molecular Formula: C21H21NO3
Molecular Weight: 335.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cccc2c1CCCC2
Standard InChI: InChI=1S/C21H21NO3/c23-19(18-11-5-9-14-6-3-4-10-17(14)18)22-21(20(24)25)12-15-7-1-2-8-16(15)13-21/h1-2,5,7-9,11H,3-4,6,10,12-13H2,(H,22,23)(H,24,25)
Standard InChI Key: YAJDKGWZDVHDQJ-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: 335.40 | Molecular Weight (Monoisotopic): 335.1521 | AlogP: 2.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.86 | CX Basic pKa: ┄ | CX LogP: 4.32 | CX LogD: 1.08 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.91 | Np Likeness Score: -0.40 |
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source(1):
