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diphenyl 4-guanidinobenzylphosphonate ID: ALA3771081
Chembl Id: CHEMBL3771081
PubChem CID: 127028140
Max Phase: Preclinical
Molecular Formula: C20H20N3O3P
Molecular Weight: 381.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N=C(N)Nc1ccc(CP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
Standard InChI: InChI=1S/C20H20N3O3P/c21-20(22)23-17-13-11-16(12-14-17)15-27(24,25-18-7-3-1-4-8-18)26-19-9-5-2-6-10-19/h1-14H,15H2,(H4,21,22,23)
Standard InChI Key: SUERLEAEQXSRKX-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: 381.37Molecular Weight (Monoisotopic): 381.1242AlogP: 4.84#Rotatable Bonds: 7Polar Surface Area: 97.43Molecular Species: BASEHBA: 4HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 10.08CX LogP: 4.23CX LogD: 1.96Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.31Np Likeness Score: -0.32
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 ]
