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SID14735047 ID: ALA1481956
Chembl Id: CHEMBL1481956
Cas Number: 691398-67-1
PubChem CID: 700123
Max Phase: Preclinical
Molecular Formula: C13H12ClNO2
Molecular Weight: 249.70
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CN(C)C(=O)Oc1ccc2ccccc2c1Cl
Standard InChI: InChI=1S/C13H12ClNO2/c1-15(2)13(16)17-11-8-7-9-5-3-4-6-10(9)12(11)14/h3-8H,1-2H3
Standard InChI Key: IDYSNGDPYWXNRL-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: 249.70Molecular Weight (Monoisotopic): 249.0557AlogP: 3.55#Rotatable Bonds: 1Polar Surface Area: 29.54Molecular Species: ┄HBA: 2HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.29CX LogD: 3.29Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.77Np Likeness Score: -0.78
References 1. PubChem BioAssay data set, 2. Shreder KR, Lin EC, Wu J, Cajica J, Amantea CM, Hu Y, Okerberg E, Brown HE, Pham LM, Chung de M, Fraser AS, McGee E, Rosenblum JS, Kozarich JW.. (2012) Synthesis and structure-activity relationship of (1-halo-2-naphthyl) carbamate-based inhibitors of KIAA1363 (NCEH1/AADACL1)., 22 (17): [PMID:22877630 ] [10.1016/j.bmcl.2012.05.102 ]
