S-chlorotrifluoroethylcystein

ID: ALA2074985

PubChem CID: 70686875

Max Phase: Preclinical

Molecular Formula: C5H7ClF3NO2S

Molecular Weight: 237.63

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  N[C@H](CSC(F)(F)C(F)Cl)C(=O)O

Standard InChI:  InChI=1S/C5H7ClF3NO2S/c6-4(7)5(8,9)13-1-2(10)3(11)12/h2,4H,1,10H2,(H,11,12)/t2-,4?/m1/s1

Standard InChI Key:  GOAYAMWHRINITL-DPAZEOEGSA-N

Molfile:  

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
   -6.1875    4.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    5.1857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    4.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    4.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    6.0107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    5.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000    4.0587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750    4.0587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    4.7732    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    6.0107    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  4  6  1  0
  5  7  1  0
  5  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  9 12  1  0
  9 13  1  0
M  END

Associated Targets(Human)

SLC22A6 Tclin Solute carrier family 22 member 6 (265 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: 237.63Molecular Weight (Monoisotopic): 236.9838AlogP: 1.26#Rotatable Bonds: 5
Polar Surface Area: 63.32Molecular Species: ZWITTERIONHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 1.47CX Basic pKa: 9.05CX LogP: -1.04CX LogD: -1.05
Aromatic Rings: Heavy Atoms: 13QED Weighted: 0.71Np Likeness Score: -0.05

References

1. Groves CE, Muñoz L, Bahn A, Burckhardt G, Wright SH..  (2003)  Interaction of cysteine conjugates with human and rabbit organic anion transporter 1.,  304  (1): [PMID:12538807] [10.1124/jpet.102.043455]