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2-[2-(4-Carbamimidoyl-benzenesulfonylamino)-acetylamino]-3-(3-carbamimidoyl-phenyl)-propionic acid ethyl ester ID: ALA137780
Max Phase: Preclinical
Molecular Formula: C21H26N6O5S
Molecular Weight: 474.54
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)N)cc1
Standard InChI: InChI=1S/C21H26N6O5S/c1-2-32-21(29)17(11-13-4-3-5-15(10-13)20(24)25)27-18(28)12-26-33(30,31)16-8-6-14(7-9-16)19(22)23/h3-10,17,26H,2,11-12H2,1H3,(H3,22,23)(H3,24,25)(H,27,28)
Standard InChI Key: PQBCMKLFEMRYGK-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: 474.54Molecular Weight (Monoisotopic): 474.1685AlogP: -0.18#Rotatable Bonds: 11Polar Surface Area: 201.31Molecular Species: BASEHBA: 7HBD: 6#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 8#RO5 Violations (Lipinski): 2CX Acidic pKa: 9.50CX Basic pKa: 11.37CX LogP: -0.85CX LogD: -4.72Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.15Np Likeness Score: -0.84
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 ]
