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S-chlorotrifluoroethylcystein ID: ALA2074985
PubChem CID: 70686875
Max Phase: Preclinical
Molecular Formula: C5H7ClF3NO2S
Molecular Weight: 237.63
Molecule Type: Small molecule
Associated Items:
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) 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: 237.63Molecular Weight (Monoisotopic): 236.9838AlogP: 1.26#Rotatable Bonds: 5Polar 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: -1.05Aromatic 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 ]