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SID24825019
ID: ALA1378495
Chembl Id: CHEMBL1378495
Cas Number: 727703-44-8
PubChem CID: 3506534
Max Phase: Preclinical
Molecular Formula: C17H17N3O
Molecular Weight: 279.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(NC(=O)Cn2cnc3ccccc32)cc1C
Standard InChI: InChI=1S/C17H17N3O/c1-12-7-8-14(9-13(12)2)19-17(21)10-20-11-18-15-5-3-4-6-16(15)20/h3-9,11H,10H2,1-2H3,(H,19,21)
Standard InChI Key: FBPKCNNKVKMCOP-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: 279.34 | Molecular Weight (Monoisotopic): 279.1372 | AlogP: 3.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.64 | CX Basic pKa: 5.55 | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -2.24 |
References
| 1. PubChem BioAssay data set, |
