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rac-2-(6-(2-Chlorobenzyl)-3-(2,2-dimethylhydrazono)-7-oxo-1,4-diazepan-1-yl)-N-(3-(1-methyl-1H-pyrazol-4-yl)phenyl)acetamide ID: ALA4126629
Chembl Id: CHEMBL4126629
PubChem CID: 145963588
Max Phase: Preclinical
Molecular Formula: C26H30ClN7O2
Molecular Weight: 508.03
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)C(Cc2ccccc2Cl)CN1
Standard InChI: InChI=1S/C26H30ClN7O2/c1-32(2)31-24-16-34(26(36)20(13-28-24)11-19-7-4-5-10-23(19)27)17-25(35)30-22-9-6-8-18(12-22)21-14-29-33(3)15-21/h4-10,12,14-15,20H,11,13,16-17H2,1-3H3,(H,28,31)(H,30,35)
Standard InChI Key: KVTQCHZUXQFQGP-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: 508.03Molecular Weight (Monoisotopic): 507.2150AlogP: 2.84#Rotatable Bonds: 7Polar Surface Area: 94.86Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 13.32CX Basic pKa: 7.46CX LogP: 1.96CX LogD: 1.63Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.48Np Likeness Score: -1.55
References 1. Murafuji H, Sugawara H, Goto M, Oyama Y, Sakai H, Imajo S, Tomoo T, Muto T.. (2018) Structure-based drug design to overcome species differences in kallikrein 7 inhibition of 1,3,6-trisubstituted 1,4-diazepan-7-ones., 26 (12): [PMID:29884582 ] [10.1016/j.bmc.2018.05.044 ]