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SID4244450 ID: ALA1419647
Chembl Id: CHEMBL1419647
PubChem CID: 3239044
Max Phase: Preclinical
Molecular Formula: C15H10Cl2N2O3
Molecular Weight: 337.16
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(COc1ccc(Cl)cc1Cl)Nc1noc2ccccc12
Standard InChI: InChI=1S/C15H10Cl2N2O3/c16-9-5-6-13(11(17)7-9)21-8-14(20)18-15-10-3-1-2-4-12(10)22-19-15/h1-7H,8H2,(H,18,19,20)
Standard InChI Key: YTZFMURMKJRCBH-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: 337.16Molecular Weight (Monoisotopic): 336.0068AlogP: 4.15#Rotatable Bonds: 4Polar Surface Area: 64.36Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.53CX Basic pKa: ┄CX LogP: 3.91CX LogD: 3.88Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.78Np Likeness Score: -1.89
References 1. PubChem BioAssay data set, 2. Sharma S, Lesiak L, Aretz CD, Du Y, Kumar S, Gautam N, Alnouti Y, Dhuria NV, Chhonker YS, Weaver CD, Hopkins CR.. (2021) Discovery, synthesis and biological characterization of a series of N -(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1H -pyrazol-5-yl)acetamide ethers as novel GIRK1/2 potassium channel activators., 12 (8.0): [PMID:34458739 ] [10.1039/D1MD00129A ]
