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3-(3-Carbamimidoyl-phenyl)-2-[2-(4-cyano-benzenesulfonylamino)-acetylamino]-propionic acid ethyl ester ID: ALA135998
Max Phase: Preclinical
Molecular Formula: C21H23N5O5S
Molecular Weight: 457.51
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1
Standard InChI: InChI=1S/C21H23N5O5S/c1-2-31-21(28)18(11-15-4-3-5-16(10-15)20(23)24)26-19(27)13-25-32(29,30)17-8-6-14(12-22)7-9-17/h3-10,18,25H,2,11,13H2,1H3,(H3,23,24)(H,26,27)
Standard InChI Key: KKUDJWAGBDOUJA-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: 457.51Molecular Weight (Monoisotopic): 457.1420AlogP: 0.41#Rotatable Bonds: 10Polar Surface Area: 175.23Molecular Species: BASEHBA: 7HBD: 4#RO5 Violations: 0HBA (Lipinski): 10HBD (Lipinski): 5#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.93CX Basic pKa: 11.72CX LogP: 0.15CX LogD: -1.58Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.23Np Likeness Score: -1.20
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 ]
