The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
diphenyl 4-guanidinophenethylphosphonate ID: ALA3770794
Chembl Id: CHEMBL3770794
PubChem CID: 127028141
Max Phase: Preclinical
Molecular Formula: C21H22N3O3P
Molecular Weight: 395.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N=C(N)Nc1ccc(CCP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
Standard InChI: InChI=1S/C21H22N3O3P/c22-21(23)24-18-13-11-17(12-14-18)15-16-28(25,26-19-7-3-1-4-8-19)27-20-9-5-2-6-10-20/h1-14H,15-16H2,(H4,22,23,24)
Standard InChI Key: CSTAEACZUNFQMP-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: 395.40Molecular Weight (Monoisotopic): 395.1399AlogP: 4.89#Rotatable Bonds: 8Polar Surface Area: 97.43Molecular Species: BASEHBA: 4HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 10.16CX LogP: 4.51CX LogD: 2.21Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.29Np Likeness Score: -0.26
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 ]
