ID: ALA235406
Chembl Id: CHEMBL235406
PubChem CID: 44434472
Max Phase: Preclinical
Molecular Formula: C15H16Cl2F3N3
Molecular Weight: 366.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CCC
Standard InChI: InChI=1S/C15H16Cl2F3N3/c1-3-5-12-13(6-4-2)23(22-21-12)14-10(16)7-9(8-11(14)17)15(18,19)20/h7-8H,3-6H2,1-2H3
Standard InChI Key: VSMLXCOYNZCZCB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 366.21 | Molecular Weight (Monoisotopic): 365.0673 | AlogP: 5.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.52 | CX LogP: 6.21 | CX LogD: 6.21 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: -1.32 |
| 1. Alam MS, Huang J, Ozoe F, Matsumura F, Ozoe Y.. (2007) Synthesis, 3D-QSAR, and docking studies of 1-phenyl-1H-1,2,3-triazoles as selective antagonists for beta3 over alpha1beta2gamma2 GABA receptors., 15 (15): [PMID:17544280] [10.1016/j.bmc.2007.05.039] |
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