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SID49644036 ID: ALA1310568
Chembl Id: CHEMBL1310568
PubChem CID: 825799
Max Phase: Preclinical
Molecular Formula: C21H18N2O2
Molecular Weight: 330.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1
Standard InChI: InChI=1S/C21H18N2O2/c1-15-7-5-10-17(13-15)21(25)23-19-12-6-11-18(14-19)22-20(24)16-8-3-2-4-9-16/h2-14H,1H3,(H,22,24)(H,23,25)
Standard InChI Key: RREKAVMWLSIMRT-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 330.39Molecular Weight (Monoisotopic): 330.1368AlogP: 4.50#Rotatable Bonds: 4Polar Surface Area: 58.20Molecular Species: NEUTRALHBA: 2HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 4.67CX LogD: 4.67Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.74Np Likeness Score: -1.24
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set, 3. Flaherty DP, Simpson DS, Miller M, Maki BE, Zou B, Shi J, Wu M, McManus OB, Aubé J, Li M, Golden JE.. (2014) Potent and selective inhibitors of the TASK-1 potassium channel through chemical optimization of a bis-amide scaffold., 24 (16): [PMID:25017033 ] [10.1016/j.bmcl.2014.06.032 ]
