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SID24813409
ID: ALA3214280
Chembl Id: CHEMBL3214280
Cas Number: 312607-59-3
PubChem CID: 3965509
Max Phase: Preclinical
Molecular Formula: C17H14N2O3
Molecular Weight: 294.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc2cc(C(N)=O)/c(=N/c3ccccc3)oc2c1
Standard InChI: InChI=1S/C17H14N2O3/c1-21-13-8-7-11-9-14(16(18)20)17(22-15(11)10-13)19-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,20)/b19-17-
Standard InChI Key: OFQBVHWSWBTCOR-ZPHPHTNESA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 294.31 | Molecular Weight (Monoisotopic): 294.1004 | AlogP: 2.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.31 | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -0.83 |
References
| 1. PubChem BioAssay data set, |
