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Methyl 2-((4-bromobenzyl)amino)acetate ID: ALA3741578
Chembl Id: CHEMBL3741578
Cas Number: 1019504-64-3
PubChem CID: 28431396
Max Phase: Preclinical
Molecular Formula: C10H12BrNO2
Molecular Weight: 258.11
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COC(=O)CNCc1ccc(Br)cc1
Standard InChI: InChI=1S/C10H12BrNO2/c1-14-10(13)7-12-6-8-2-4-9(11)5-3-8/h2-5,12H,6-7H2,1H3
Standard InChI Key: FGHOOSWZOCWTJI-UHFFFAOYSA-N
Associated Targets(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: 258.11Molecular Weight (Monoisotopic): 257.0051AlogP: 1.71#Rotatable Bonds: 4Polar Surface Area: 38.33Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 5.51CX LogP: 1.92CX LogD: 1.92Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.84Np Likeness Score: -0.98
References 1. Castagna D, Duffy EL, Semaan D, Young LC, Pritchard JM, Macdonald SJF, Budd DC, Jamieson C, Watson AJB. (2015) Identification of a novel class of autotaxin inhibitors through cross-screening, 6 (6): [10.1039/C5MD00081E ]