[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.

Indazoles

Organic compounds

Organoheterocyclic compounds

Benzopyrazoles

Indazoles

Calculated Property

kind Value Source
logP 2.6 ALOGPS
logS -3.4 ALOGPS
Water Solubility 1.67e-01 g/l ALOGPS
logP 1.61 ChemAxon
IUPAC Name 2-[1-(6-{6-[(propan-2-yl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid ChemAxon
Traditional IUPAC Name (1-{6-[6-(isopropylamino)indazol-1-yl]pyrazin-2-yl}pyrrol-3-yl)acetic acid ChemAxon
Molecular Weight 376.4118 ChemAxon
Monoisotopic Weight 376.164773914 ChemAxon
SMILES CC(C)NC1=CC2=C(C=NN2C2=NC(=CN=C2)N2C=CC(CC(O)=O)=C2)C=C1 ChemAxon
Molecular Formula C20H20N6O2 ChemAxon
InChI InChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28) ChemAxon
InChIKey InChIKey=BBYRUZKRFAIQSR-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 97.86 ChemAxon
Refractivity 117.48 ChemAxon
Polarizability 40.01 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 3.85 ChemAxon
pKa (strongest basic) 4.48 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 1 ChemAxon

Target within organism

  • Casein kinase II subunit alpha’ : in Human