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ID: ALA1724140
Max Phase: Preclinical
Molecular Formula: C17H15N3O
Molecular Weight: 277.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(NC(=O)/C(C#N)=C/c2ccncc2)cc1
Standard InChI: InChI=1S/C17H15N3O/c1-2-13-3-5-16(6-4-13)20-17(21)15(12-18)11-14-7-9-19-10-8-14/h3-11H,2H2,1H3,(H,20,21)/b15-11+
Standard InChI Key: QQOOBAZCKTUZIK-RVDMUPIBSA-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: 277.33 | Molecular Weight (Monoisotopic): 277.1215 | AlogP: 3.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.32 | CX Basic pKa: 4.72 | CX LogP: 3.12 | CX LogD: 3.12 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -1.46 |
References
| 1. PubChem BioAssay data set, |
