REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3′,2′,1′-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.

Indolocarbazoles

Organic compounds

Organoheterocyclic compounds

Indoles and derivatives

Carbazoles

Calculated Property

kind Value Source
logP 3.2 ALOGPS
logS -3.8 ALOGPS
Water Solubility 6.22e-02 g/l ALOGPS
logP 3.76 ChemAxon
IUPAC Name (15R,18S)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1¹⁵,¹⁸.0²,⁶.0⁷,²⁷.0⁸,¹³.0¹⁹,²⁶.0²⁰,²⁵]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5-dione ChemAxon
Traditional IUPAC Name (15R,18S)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1¹⁵,¹⁸.0²,⁶.0⁷,²⁷.0⁸,¹³.0¹⁹,²⁶.0²⁰,²⁵]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5-dione ChemAxon
Molecular Weight 393.3942 ChemAxon
Monoisotopic Weight 393.111341361 ChemAxon
SMILES [H][C@]12CC[C@]([H])(O1)N1C3=C(C=CC=C3)C3=C4C(=O)NC(=O)C4=C4C5=C(C=CC=C5)N2C4=C13 ChemAxon
Molecular Formula C24H15N3O3 ChemAxon
InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)/t15-,16+ ChemAxon
InChIKey InChIKey=OTPNDVKVEAIXTI-IYBDPMFKSA-N ChemAxon
Polar Surface Area (PSA) 65.26 ChemAxon
Refractivity 110.25 ChemAxon
Polarizability 41.47 ChemAxon
Rotatable Bond Count 0 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 8.03 ChemAxon
pKa (strongest basic) -4.4 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 8 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Serine/threonine-protein kinase Chk1 : in Human