ID: ALA1906504
Chembl Id: CHEMBL1906504
PubChem CID: 49852498
Max Phase: Preclinical
Molecular Formula: C16H9ClF2N2O
Molecular Weight: 318.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1cc(F)cc(-c2noc(/C=C/c3ccccc3Cl)n2)c1
Standard InChI: InChI=1S/C16H9ClF2N2O/c17-14-4-2-1-3-10(14)5-6-15-20-16(21-22-15)11-7-12(18)9-13(19)8-11/h1-9H/b6-5+
Standard InChI Key: VTCPQBHMTUISAP-AATRIKPKSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 318.71 | Molecular Weight (Monoisotopic): 318.0371 | AlogP: 4.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.82 | CX LogD: 5.82 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -1.62 |
| 1. PubChem BioAssay data set, |
Source(1):
