2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Alpha amino acids and derivatives

Organic compounds

Organic acids and derivatives

Carboxylic acids and derivatives

Amino acids, peptides, and analogues

Calculated Property

kind Value Source
logP 3.47 ALOGPS
logS -4.3 ALOGPS
Water Solubility 1.73e-02 g/l ALOGPS
logP 2.91 ChemAxon
IUPAC Name 2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-1-yl}acetic acid ChemAxon
Traditional IUPAC Name {3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl}acetic acid ChemAxon
Molecular Weight 377.34 ChemAxon
Monoisotopic Weight 377.044581884 ChemAxon
SMILES OC(=O)CN1C=C(CC2=NC3=C(S2)C(F)=CC(F)=C3F)C2=CC=CN=C12 ChemAxon
Molecular Formula C17H10F3N3O2S ChemAxon
InChI InChI=1S/C17H10F3N3O2S/c18-10-5-11(19)16-15(14(10)20)22-12(26-16)4-8-6-23(7-13(24)25)17-9(8)2-1-3-21-17/h1-3,5-6H,4,7H2,(H,24,25) ChemAxon
Polar Surface Area (PSA) 68.01 ChemAxon
Refractivity 86.8 ChemAxon
Polarizability 33.52 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 3.66 ChemAxon
pKa (strongest basic) 4.37 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Aldose reductase : in Human