PD123319 di(trifluoroacetate), angiotensin AT2 receptor antagonist

Key facts

CAS number

136676-91-0

Purity

>96%

Form

Solid

form

Molecular weight

736.7 Da

Molecular formula

C₃₅H₃₄F₆N₄O₇

PubChem

6604951

Nature

Synthetic

Solubility

Soluble in water to 100 mM

Biochemical name

PD 123319 ditrifluoroacetate

Biological description

Potent, selective, non-peptide angiotensin AT2 receptor antagonist (IC50 values are 34 and 210 nM for rat adrenal and brain tissue respectively). Reduces angiotensin II-induced oxidative stress. Orally active.

Canonical smiles

CC1=C(C=CC(=C1)CN2C=NC3=C2CC(N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N(C)C.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

Isomeric smiles

CC1=C(C=CC(=C1)CN2C=NC3=C2C[C@H](N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N(C)C.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

InChi

InChI=1S/C31H32N4O3.2C2HF3O2/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24;2*3-2(4,5)1(6)7/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38);2*(H,6,7)/t28-;;/m0../s1

InChiKey

GPKQIEZLHVGJQH-ZXVJYWQYSA-N

IUPAC Name

(6S)-1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid;2,2,2-trifluoroacetic acid