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SID14742496
ID: ALA1598745
Chembl Id: CHEMBL1598745
PubChem CID: 921716
Max Phase: Preclinical
Molecular Formula: C20H16N2O2
Molecular Weight: 316.36
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(O)c(C2=Nc3ccccc3N=C(c3ccco3)C2)c1
Standard InChI: InChI=1S/C20H16N2O2/c1-13-8-9-19(23)14(11-13)17-12-18(20-7-4-10-24-20)22-16-6-3-2-5-15(16)21-17/h2-11,23H,12H2,1H3
Standard InChI Key: KCFAAGAGYIRJOJ-UHFFFAOYSA-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: 316.36 | Molecular Weight (Monoisotopic): 316.1212 | AlogP: 4.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.09 | CX Basic pKa: ┄ | CX LogP: 4.80 | CX LogD: 4.72 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -0.49 |
References
| 1. PubChem BioAssay data set, |
