19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Macrolactams

Organic compounds

Phenylpropanoids and polyketides

Macrolactams

Calculated Property

kind Value Source
logP 2.62 ALOGPS
logS -4.2 ALOGPS
Water Solubility 2.08e-02 g/l ALOGPS
logP 3.14 ChemAxon
IUPAC Name 18-(cyclopropylamino)-2,8,16,17,19,20-hexaazatetracyclo[12.5.2.1³,⁷.0¹⁷,²¹]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one ChemAxon
Traditional IUPAC Name 18-(cyclopropylamino)-2,8,16,17,19,20-hexaazatetracyclo[12.5.2.1³,⁷.0¹⁷,²¹]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one ChemAxon
Molecular Weight 363.4163 ChemAxon
Monoisotopic Weight 363.180758329 ChemAxon
SMILES O=C1CCCCC2=C3N=C(NC4=CC(N1)=CC=C4)N=C(NC1CC1)N3N=C2 ChemAxon
Molecular Formula C19H21N7O ChemAxon
InChI InChI=1S/C19H21N7O/c27-16-7-2-1-4-12-11-20-26-17(12)24-18(25-19(26)23-13-8-9-13)22-15-6-3-5-14(10-15)21-16/h3,5-6,10-11,13H,1-2,4,7-9H2,(H,21,27)(H2,22,23,24,25) ChemAxon
InChIKey InChIKey=HIJNSOUPEZHEMC-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 96.24 ChemAxon
Refractivity 115.59 ChemAxon
Polarizability 38.73 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 11.67 ChemAxon
pKa (strongest basic) 3.4 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

  • Casein kinase II subunit alpha : in Human