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2-[2-(4-Carbamimidoyl-benzenesulfonylamino)-acetylamino]-3-(4-carbamimidoyl-phenyl)-propionic acid ID: ALA341933
Max Phase: Preclinical
Molecular Formula: C19H22N6O5S
Molecular Weight: 446.49
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: N=C(N)c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc(C(=N)N)cc2)C(=O)O)cc1
Standard InChI: InChI=1S/C19H22N6O5S/c20-17(21)12-3-1-11(2-4-12)9-15(19(27)28)25-16(26)10-24-31(29,30)14-7-5-13(6-8-14)18(22)23/h1-8,15,24H,9-10H2,(H3,20,21)(H3,22,23)(H,25,26)(H,27,28)
Standard InChI Key: MREBMJAXNFLJHN-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: 446.49Molecular Weight (Monoisotopic): 446.1372AlogP: -0.65#Rotatable Bonds: 10Polar Surface Area: 212.31Molecular Species: ZWITTERIONHBA: 6HBD: 7#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 9#RO5 Violations (Lipinski): 2CX Acidic pKa: 3.12CX Basic pKa: 11.60CX LogP: -3.45CX LogD: -4.73Aromatic Rings: 2Heavy Atoms: 31QED Weighted: 0.18Np Likeness Score: -0.62
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 ]
