ID: ALA3718921
Chembl Id: CHEMBL3718921
PubChem CID: 59314209
Max Phase: Preclinical
Molecular Formula: C20H16N2O3
Molecular Weight: 332.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cncc2ccccc12
Standard InChI: InChI=1S/C20H16N2O3/c23-18(17-12-21-11-15-7-3-4-8-16(15)17)22-20(19(24)25)9-13-5-1-2-6-14(13)10-20/h1-8,11-12H,9-10H2,(H,22,23)(H,24,25)
Standard InChI Key: IMKQJJQBBWOHMH-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: 332.36 | Molecular Weight (Monoisotopic): 332.1161 | AlogP: 2.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.29 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.47 | CX Basic pKa: 4.13 | CX LogP: 1.94 | CX LogD: -0.67 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -0.56 |
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source(1):
