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name Structure Reference Source Properties Activities Metabolism

1,2,9-Trihydroxydibenz[cd,f]indol-4(5H)-one; 1-Me ether 

AlkaPlorer ID: AK008336

Synonym: Aristolactam AIIIa, Sch 546909 

IUPAC Name: 4,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one

Structure

SMILES: COC1=C(O)C=C2C(O)=NC3=CC4=CC=C(O)C=C4C1=C32

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InChI: InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20)

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InChIKey: PFXGXKFPTAJYHV-UHFFFAOYSA-N

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Properties Information

Molecule Weight: 281.26700000000005

TPSA？: 82.28

MolLogP？: 3.3625000000000007

Number of H-Donors: 3

Number of H-Acceptors: 4

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Cyclin-dependent kinase 1 IC50 200.0 nM 10.1016/j.bmcl.2010.01.007
Homo sapiens Cyclin-dependent kinase 1 IC50 214.0 nM 10.1016/j.bmcl.2010.01.018
Homo sapiens Cyclin-dependent kinase 2 IC50 140.0 nM 10.1016/j.bmcl.2010.01.007
Homo sapiens Cyclin-dependent kinase 2 IC50 140.0 nM 10.1016/j.bmcl.2010.01.018
Homo sapiens Cyclin-dependent kinase 4 IC50 1420.0 nM 10.1016/j.bmcl.2010.01.018
Homo sapiens Cyclin-dependent kinase 4 IC50 2000.0 nM 10.1016/j.bmcl.2010.01.007
Homo sapiens MCF7 IC50 10.0 nM 10.1016/j.bmcl.2010.01.007
Homo sapiens MCF7 IC50 3000.0 nM 10.1016/j.bmcl.2010.01.007
Homo sapiens Serine/threonine-protein kinase Aurora-A IC50 5000.0 nM 10.1016/j.bmcl.2010.01.007
Homo sapiens Serine/threonine-protein kinase Aurora-B IC50 2140.0 nM 10.1016/j.bmcl.2010.01.018
None ADMET CC50 100000.0 nM 10.1016/j.bmc.2006.10.034
None B-cell IC50 19200.0 nM 10.1016/j.bmc.2006.10.034
None Platelet Inhibition 39.6 % 10.1021/np000063v
None Platelet Inhibition 56.9 % 10.1021/np000063v
None Platelet Inhibition 80.7 % 10.1021/np000063v
None Platelet Inhibition 90.6 % 10.1021/np000063v
None T-cell IC50 18500.0 nM 10.1016/j.bmc.2006.10.034
None T-cell Ratio CC50/IC50 5.0 None 10.1016/j.bmc.2006.10.034
None Unchecked IC50 35335.0 nM 10.1016/j.bmcl.2010.01.018
None Unchecked IC50 50000.0 nM 10.1016/j.bmcl.2010.01.007
None Unchecked Ratio CC50/IC50 5.0 None 10.1016/j.bmc.2006.10.034

Metabolism Information