ID: ALA1727220
Chembl Id: CHEMBL1727220
PubChem CID: 3588219
Max Phase: Preclinical
Molecular Formula: C22H17ClFN3O2
Molecular Weight: 409.85
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2nc3cc(C)ccn3c2NC(=O)c2c(F)cccc2Cl)cc1
Standard InChI: InChI=1S/C22H17ClFN3O2/c1-13-10-11-27-18(12-13)25-20(14-6-8-15(29-2)9-7-14)21(27)26-22(28)19-16(23)4-3-5-17(19)24/h3-12H,1-2H3,(H,26,28)
Standard InChI Key: GZBNVYMWBYWLOM-UHFFFAOYSA-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: 409.85 | Molecular Weight (Monoisotopic): 409.0993 | AlogP: 5.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.22 | CX Basic pKa: 4.53 | CX LogP: 5.08 | CX LogD: 5.08 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -2.04 |
| 1. PubChem BioAssay data set, |
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