2-Amino-3-(4-hydroxy-phenylsulfanyl)-propionic acid

ID: ALA161671

Chembl Id: CHEMBL161671

PubChem CID: 10443199

Max Phase: Preclinical

Molecular Formula: C9H11NO3S

Molecular Weight: 213.26

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  NC(CSc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C9H11NO3S/c10-8(9(12)13)5-14-7-3-1-6(11)2-4-7/h1-4,8,11H,5,10H2,(H,12,13)

Standard InChI Key:  FVXLRXHSPYGEFL-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

YT-NU (18 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Don (18 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 213.26Molecular Weight (Monoisotopic): 213.0460AlogP: 0.90#Rotatable Bonds: 4
Polar Surface Area: 83.55Molecular Species: ZWITTERIONHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 1.81CX Basic pKa: 8.91CX LogP: -1.33CX LogD: -1.34
Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.65Np Likeness Score: 0.27

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]

Source