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benzyl (diphenoxyphosphoryl)(4-hydroxyphenyl)methylcarbamate ID: ALA3769636
Chembl Id: CHEMBL3769636
PubChem CID: 10672666
Max Phase: Preclinical
Molecular Formula: C27H24NO6P
Molecular Weight: 489.46
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(NC(c1ccc(O)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
Standard InChI: InChI=1S/C27H24NO6P/c29-23-18-16-22(17-19-23)26(28-27(30)32-20-21-10-4-1-5-11-21)35(31,33-24-12-6-2-7-13-24)34-25-14-8-3-9-15-25/h1-19,26,29H,20H2,(H,28,30)
Standard InChI Key: YPYKNZPTAOGMPI-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: 489.46Molecular Weight (Monoisotopic): 489.1341AlogP: 6.67#Rotatable Bonds: 9Polar Surface Area: 94.09Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 9.47CX Basic pKa: ┄CX LogP: 6.40CX LogD: 6.40Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.26Np Likeness Score: -0.11
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 ]
