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1-(pyridin-2-yl)-4-(6-(4-(trifluoromethoxy)phenyl)pyridin-2-yl)piperazine
ID: ALA3730142
Chembl Id: CHEMBL3730142
PubChem CID: 117801724
Max Phase: Preclinical
Molecular Formula: C21H19F3N4O
Molecular Weight: 400.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: FC(F)(F)Oc1ccc(-c2cccc(N3CCN(c4ccccn4)CC3)n2)cc1
Standard InChI: InChI=1S/C21H19F3N4O/c22-21(23,24)29-17-9-7-16(8-10-17)18-4-3-6-20(26-18)28-14-12-27(13-15-28)19-5-1-2-11-25-19/h1-11H,12-15H2
Standard InChI Key: KFVAWOIYPQVVRD-UHFFFAOYSA-N
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 |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 400.40 | Molecular Weight (Monoisotopic): 400.1511 | AlogP: 4.37 | #Rotatable Bonds: 4 |
Polar Surface Area: 41.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 6.53 | CX LogP: 6.04 | CX LogD: 5.98 |
Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -1.55 |
References
1. (2014) Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, |