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benzyl (4-amino-1-(diphenoxyphosphoryl)butyl)carbamate ID: ALA1179439
Chembl Id: CHEMBL1179439
PubChem CID: 10895700
Max Phase: Preclinical
Molecular Formula: C24H27N2O5P
Molecular Weight: 454.46
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
Standard InChI: InChI=1S/C24H27N2O5P/c25-18-10-17-23(26-24(27)29-19-20-11-4-1-5-12-20)32(28,30-21-13-6-2-7-14-21)31-22-15-8-3-9-16-22/h1-9,11-16,23H,10,17-19,25H2,(H,26,27)
Standard InChI Key: AOFNEGJMWUVJQQ-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: 454.46Molecular Weight (Monoisotopic): 454.1658AlogP: 5.33#Rotatable Bonds: 11Polar Surface Area: 99.88Molecular Species: BASEHBA: 6HBD: 2#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 13.16CX Basic pKa: 9.90CX LogP: 4.50CX LogD: 2.08Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.38Np Likeness Score: -0.08
References 1. van Soom J, Cuzzucoli Crucitti G, Gladysz R, van der Veken P, Di Santo R, Stuyver I, Buck V, Lambeir A, Magdolen V, Joossens J, Augustyns K. (2015) The first potent diphenyl phosphonate KLK4 inhibitors with unexpected binding kinetics, 6 (11): [10.1039/C5MD00288E ]
