ID: ALA3633034
Chembl Id: CHEMBL3633034
PubChem CID: 122194926
Max Phase: Preclinical
Molecular Formula: C24H15Cl3F3N3O
Molecular Weight: 524.76
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)nn(-c2cc(Cl)cc(Cl)c2)c1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C24H15Cl3F3N3O/c1-13-21(23(34)31-19-4-2-3-15(9-19)24(28,29)30)32-33(20-11-17(26)10-18(27)12-20)22(13)14-5-7-16(25)8-6-14/h2-12H,1H3,(H,31,34)
Standard InChI Key: DLXWZBNWPDMXTA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 524.76 | Molecular Weight (Monoisotopic): 523.0233 | AlogP: 8.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 8.31 | CX LogD: 8.31 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.29 | Np Likeness Score: -1.69 |
| 1. Gillis EP, Eastman KJ, Hill MD, Donnelly DJ, Meanwell NA.. (2015) Applications of Fluorine in Medicinal Chemistry., 58 (21): [PMID:26200936] [10.1021/acs.jmedchem.5b00258] |
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