(10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5′,6′:4,5]thieno[3,2-f]quinolin-8-one

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.

Bipyridines and oligopyridines

Organic compounds

Organoheterocyclic compounds

Pyridines and derivatives

Bipyridines and oligopyridines

Calculated Property

kind Value Source
logP 3.86 ALOGPS
logS -5.4 ALOGPS
Water Solubility 1.53e-03 g/l ALOGPS
logP 3.53 ChemAxon
IUPAC Name (15R)-15-methyl-5-(6-methylpyridin-3-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.0²,⁷.0¹²,¹⁸]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one ChemAxon
Traditional IUPAC Name (15R)-15-methyl-5-(6-methylpyridin-3-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.0²,⁷.0¹²,¹⁸]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one ChemAxon
Molecular Weight 374.459 ChemAxon
Monoisotopic Weight 374.120131908 ChemAxon
SMILES [H][C@@]1(C)CNC2=C(SC3=C2C2=C(C=C3)N=C(C=C2)C2=CN=C(C)C=C2)C(=O)N1 ChemAxon
Molecular Formula C21H18N4OS ChemAxon
InChI InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1 ChemAxon
InChIKey InChIKey=CMWRPDHVGMHLSZ-GFCCVEGCSA-N ChemAxon
Polar Surface Area (PSA) 66.91 ChemAxon
Refractivity 106.92 ChemAxon
Polarizability 41.3 ChemAxon
Rotatable Bond Count 1 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 15.79 ChemAxon
pKa (strongest basic) 5 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 5 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • MAP kinase-activated protein kinase 2 : in Human