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2-Amino-3-[2-(2-amino-2-carboxy-ethyl)-4,5-dihydroxy-phenylsulfanyl]-propionic acid ID: ALA159245
Chembl Id: CHEMBL159245
PubChem CID: 9948820
Max Phase: Preclinical
Molecular Formula: C12H16N2O6S
Molecular Weight: 316.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: NC(CSc1cc(O)c(O)cc1CC(N)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)9(16)3-10(5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)
Standard InChI Key: GPKIWIHPQUXQCW-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: 316.33Molecular Weight (Monoisotopic): 316.0729AlogP: -0.44#Rotatable Bonds: 7Polar Surface Area: 167.10Molecular Species: ZWITTERIONHBA: 7HBD: 6#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 8#RO5 Violations (Lipinski): 1CX Acidic pKa: 1.19CX Basic pKa: 9.24CX LogP: -4.79CX LogD: -4.81Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.29Np Likeness Score: 0.74
References 1. Ito S, Inoue S, Yamamoto Y, Fujita K.. (1981) Synthesis and antitumor activity of cysteinyl-3,4-dihydroxyphenylalanines and related compounds., 24 (6): [PMID:6788955 ] [10.1021/jm00138a006 ]