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3-(4-Carbamimidoyl-phenyl)-2-[2-(4-thiocarbamoyl-benzenesulfonylamino)-acetylamino]-propionic acid ethyl ester ID: ALA137311
Max Phase: Preclinical
Molecular Formula: C21H25N5O5S2
Molecular Weight: 491.60
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)S)cc1
Standard InChI: InChI=1S/C21H25N5O5S2/c1-2-31-21(28)17(11-13-3-5-14(6-4-13)19(22)23)26-18(27)12-25-33(29,30)16-9-7-15(8-10-16)20(24)32/h3-10,17,25H,2,11-12H2,1H3,(H3,22,23)(H2,24,32)(H,26,27)
Standard InChI Key: XUBBHZIMNINHAR-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
Properties Molecular Weight: 491.60Molecular Weight (Monoisotopic): 491.1297AlogP: 0.79#Rotatable Bonds: 11Polar Surface Area: 175.29Molecular Species: BASEHBA: 7HBD: 6#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 6#RO5 Violations (Lipinski): 1CX Acidic pKa: 8.11CX Basic pKa: 11.31CX LogP: 1.57CX LogD: 0.83Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.12Np Likeness Score: -0.71
References 1. Gabriel B, Stubbs MT, Bergner A, Hauptmann J, Bode W, Stürzebecher J, Moroder L.. (1998) Design of benzamidine-type inhibitors of factor Xa., 41 (22): [PMID:9784099 ] [10.1021/jm980227t ]
