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SID14731116
ID: ALA1362905
Chembl Id: CHEMBL1362905
PubChem CID: 2212071
Max Phase: Preclinical
Molecular Formula: C18H16ClFN4O2
Molecular Weight: 374.80
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COCC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(F)cc1
Standard InChI: InChI=1S/C18H16ClFN4O2/c1-26-11-16(25)24-18(21-10-12-2-8-15(20)9-3-12)22-17(23-24)13-4-6-14(19)7-5-13/h2-9H,10-11H2,1H3,(H,21,22,23)
Standard InChI Key: DZSKWFGKGSLTTF-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: 374.80 | Molecular Weight (Monoisotopic): 374.0946 | AlogP: 3.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.42 | CX Basic pKa: ┄ | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.98 |
References
| 1. PubChem BioAssay data set, |
