ID: ALA3717502
Chembl Id: CHEMBL3717502
PubChem CID: 59314233
Max Phase: Preclinical
Molecular Formula: C19H16N2O3
Molecular Weight: 320.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cccc2cc[nH]c12
Standard InChI: InChI=1S/C19H16N2O3/c22-17(15-7-3-6-12-8-9-20-16(12)15)21-19(18(23)24)10-13-4-1-2-5-14(13)11-19/h1-9,20H,10-11H2,(H,21,22)(H,23,24)
Standard InChI Key: PJKRNEGHECUKBK-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: 320.35 | Molecular Weight (Monoisotopic): 320.1161 | AlogP: 2.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.19 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.86 | CX Basic pKa: ┄ | CX LogP: 2.97 | CX LogD: -0.27 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -0.40 |
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source(1):
