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2-(3,5-Dichlorophenoxy)-1-(4-(3-nitrophenyl)piperazin-1-yl)ethanone ID: ALA4543440
Chembl Id: CHEMBL4543440
PubChem CID: 132601735
Max Phase: Preclinical
Molecular Formula: C18H17Cl2N3O4
Molecular Weight: 410.26
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C(COc1cc(Cl)cc(Cl)c1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
Standard InChI: InChI=1S/C18H17Cl2N3O4/c19-13-8-14(20)10-17(9-13)27-12-18(24)22-6-4-21(5-7-22)15-2-1-3-16(11-15)23(25)26/h1-3,8-11H,4-7,12H2
Standard InChI Key: YBFYIGOTVSGBLQ-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 410.26Molecular Weight (Monoisotopic): 409.0596AlogP: 3.63#Rotatable Bonds: 5Polar Surface Area: 75.92Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 0.26CX LogP: 3.82CX LogD: 3.82Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.56Np Likeness Score: -1.93
References 1. Ragle LE, Palanisamy DJ, Joe MJ, Stein RS, Norman DD, Tigyi G, Baker DL, Parrill AL.. (2016) Discovery and synthetic optimization of a novel scaffold for hydrophobic tunnel-targeted autotaxin inhibition., 24 (19): [PMID:27544588 ] [10.1016/j.bmc.2016.08.004 ]
