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SID24795698
ID: ALA1351704
Chembl Id: CHEMBL1351704
PubChem CID: 942378
Max Phase: Preclinical
Molecular Formula: C21H14N2O3
Molecular Weight: 342.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(Nc1cccnc1)c1cccc(-c2cc3ccccc3oc2=O)c1
Standard InChI: InChI=1S/C21H14N2O3/c24-20(23-17-8-4-10-22-13-17)16-7-3-6-14(11-16)18-12-15-5-1-2-9-19(15)26-21(18)25/h1-13H,(H,23,24)
Standard InChI Key: KNCCBDFDBNPWBA-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: 342.35 | Molecular Weight (Monoisotopic): 342.1004 | AlogP: 4.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.37 | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -1.19 |
References
| 1. PubChem BioAssay data set, |
