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ID: ALA1983033
Max Phase: Preclinical
Molecular Formula: C20H18N4O2
Molecular Weight: 346.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c2c(-c3ccccc3)n(-c3ccc(N)cc3)cc2n(C)c1=O
Standard InChI: InChI=1S/C20H18N4O2/c1-22-16-12-24(15-10-8-14(21)9-11-15)18(13-6-4-3-5-7-13)17(16)19(25)23(2)20(22)26/h3-12H,21H2,1-2H3
Standard InChI Key: QBLFZQOGQLQFTF-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 |
|---|
Properties
| Molecular Weight: 346.39 | Molecular Weight (Monoisotopic): 346.1430 | AlogP: 2.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.65 | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -0.99 |
References
| 1. PubChem BioAssay data set, |
