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3-(2-chloro-N-isopentylacetamido)-N-(3-nitrobenzyl)-5-(trifluoromethyl)benzamide ID: ALA4240266
Chembl Id: CHEMBL4240266
PubChem CID: 145982762
Max Phase: Preclinical
Molecular Formula: C22H23ClF3N3O4
Molecular Weight: 485.89
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)CCN(C(=O)CCl)c1cc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C22H23ClF3N3O4/c1-14(2)6-7-28(20(30)12-23)19-10-16(9-17(11-19)22(24,25)26)21(31)27-13-15-4-3-5-18(8-15)29(32)33/h3-5,8-11,14H,6-7,12-13H2,1-2H3,(H,27,31)
Standard InChI Key: UGFIPIXTQKVDIU-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: 485.89Molecular Weight (Monoisotopic): 485.1329AlogP: 5.16#Rotatable Bonds: 9Polar Surface Area: 92.55Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 4.84CX LogD: 4.84Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.30Np Likeness Score: -1.82
References 1. Lee HY, Suciu RM, Horning BD, Vinogradova EV, Ulanovskaya OA, Cravatt BF.. (2018) Covalent inhibitors of nicotinamide N-methyltransferase (NNMT) provide evidence for target engagement challenges in situ., 28 (16): [PMID:29731364 ] [10.1016/j.bmcl.2018.04.017 ]