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ID: ALA2005553
Max Phase: Preclinical
Molecular Formula: C22H18N4O
Molecular Weight: 354.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccccc1/N=C/c1c(C)c(C#N)c2nc3ccccc3n2c1O
Standard InChI: InChI=1S/C22H18N4O/c1-3-15-8-4-5-9-18(15)24-13-17-14(2)16(12-23)21-25-19-10-6-7-11-20(19)26(21)22(17)27/h4-11,13,27H,3H2,1-2H3/b24-13+
Standard InChI Key: HVDDSOSHLXTHSB-ZMOGYAJESA-N
Associated Targets(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: 354.41 | Molecular Weight (Monoisotopic): 354.1481 | AlogP: 4.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.17 | CX Basic pKa: 3.92 | CX LogP: 5.15 | CX LogD: 5.14 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -1.34 |
References
| 1. PubChem BioAssay data set, |
