(11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzocycloheptapyridines. These are aromatic compounds containing a benzene ring and a pyridine ring fused to a seven membered carbocycle.

Benzocycloheptapyridines

Organic compounds

Organoheterocyclic compounds

Benzocycloheptapyridines

Calculated Property

kind Value Source
logP 2.62 ALOGPS
logS -4 ALOGPS
Water Solubility 4.72e-02 g/l ALOGPS
logP 1.82 ChemAxon
IUPAC Name (2S)-13-chloro-2-(1-methanesulfonylpiperidin-4-yl)-10-(piperazin-1-yl)-4-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,9,12,14-heptaene ChemAxon
Traditional IUPAC Name (2S)-13-chloro-2-(1-methanesulfonylpiperidin-4-yl)-10-(piperazin-1-yl)-4-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,9,12,14-heptaene ChemAxon
Molecular Weight 473.031 ChemAxon
Monoisotopic Weight 472.169974589 ChemAxon
SMILES [H][C@]1(C2CCN(CC2)S(C)(=O)=O)C2=C(C=C(Cl)C=C2)C(=CC2=C1N=CC=C2)N1CCNCC1 ChemAxon
Molecular Formula C24H29ClN4O2S ChemAxon
InChI InChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m0/s1 ChemAxon
InChIKey InChIKey=ZMGCFGGMTCMSDP-QHCPKHFHSA-N ChemAxon
Polar Surface Area (PSA) 65.54 ChemAxon
Refractivity 129.91 ChemAxon
Polarizability 50.16 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest basic) 9.23 ChemAxon
Physiological Charge 1 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

  • Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha : in Human
  • Protein farnesyltransferase subunit beta : in Human