ID: ALA3717565
Chembl Id: CHEMBL3717565
PubChem CID: 59314326
Max Phase: Preclinical
Molecular Formula: C19H15N3O3
Molecular Weight: 333.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cnc2ccccc2n1
Standard InChI: InChI=1S/C19H15N3O3/c23-17(16-11-20-14-7-3-4-8-15(14)21-16)22-19(18(24)25)9-12-5-1-2-6-13(12)10-19/h1-8,11H,9-10H2,(H,22,23)(H,24,25)
Standard InChI Key: MZNXQZXSEKRMJZ-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: 333.35 | Molecular Weight (Monoisotopic): 333.1113 | AlogP: 1.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.18 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.47 | CX Basic pKa: 0.29 | CX LogP: 2.58 | CX LogD: -0.81 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: -0.86 |
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source(1):
