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cortistatin A

AlkaPlorer ID: AK044513

Synonym: 'Cortistatin A', '(+)-Cortistatin A'

IUPAC Name: (1S,2R,5S,6R,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol

Structure

SMILES: CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](C5=CC=C6C=CN=CC6=C5)CC[C@H]24)C=C3[C@@H](O)[C@@H]1O

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InChI: InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29-,30-/m1/s1

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InChIKey: KSGZCKSNTAJOJS-DZBMUNJRSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 472.6290000000002

TPSA？: 65.82000000000001

MolLogP？: 4.348500000000005

Number of H-Donors: 2

Number of H-Acceptors: 5

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens cAMP-dependent protein kinase alpha-catalytic subunit Kd 3500.0 nM 10.1016/j.ejmech.2018.11.076
Homo sapiens CDK8/Cyclin C IC50 5.0 nM 10.1021/acs.jmedchem.7b00901
Homo sapiens CDK8/Cyclin C IC50 12.0 nM 10.1016/j.ejmech.2020.113043
Homo sapiens Cell division cycle 2-like protein kinase 6 IC50 10.0 nM 10.1021/acs.jmedchem.7b00901
Homo sapiens Cell division cycle 2-like protein kinase 6 Kd 10.0 nM 10.1016/j.ejmech.2018.11.076
Homo sapiens Cell division protein kinase 8 IC50 12.0 nM 10.1016/j.bmc.2017.02.038
Homo sapiens Cell division protein kinase 8 Kd 17.0 nM 10.1016/j.ejmech.2018.11.076
Homo sapiens HCT-116 GI50 1000.0 nM 10.1021/acs.jmedchem.7b00901
Homo sapiens HUVEC IC50 1.8 nM 10.1016/j.ejmech.2018.11.076
Homo sapiens HUVEC IC50 1.8 nM 10.1016/j.ejmech.2020.113043
Homo sapiens MEG-01 GI50 9.0 nM 10.1021/acs.jmedchem.7b00901
Homo sapiens MOLM-14 GI50 5.0 nM 10.1021/acs.jmedchem.7b00901
Homo sapiens MV4-11 GI50 6.0 nM 10.1021/acs.jmedchem.7b00901
Homo sapiens NHDF IC50 6000.0 nM 10.1016/j.ejmech.2018.11.076
Homo sapiens Rho-associated protein kinase 1 IC50 250.0 nM 10.1021/acs.jmedchem.7b00901
Homo sapiens Rho-associated protein kinase 1 Kd 250.0 nM 10.1016/j.ejmech.2018.11.076
Homo sapiens Rho-associated protein kinase 2 IC50 220.0 nM 10.1021/acs.jmedchem.7b00901
Homo sapiens Rho-associated protein kinase 2 Kd 220.0 nM 10.1016/j.ejmech.2018.11.076
Homo sapiens RS4-11 GI50 3.0 nM 10.1021/acs.jmedchem.7b00901
Homo sapiens SET-2 Activity 71.0 % 10.1016/j.bmc.2017.02.038
Homo sapiens SET-2 GI50 4.0 nM 10.1021/acs.jmedchem.7b00901
Homo sapiens SET-2 TGI 70.0 % 10.1021/acs.jmedchem.7b00901
Homo sapiens TF-1 GI50 360.0 nM 10.1021/acs.jmedchem.7b00901
None Unchecked GI50 1.0 nM 10.1021/acs.jmedchem.7b00901
None Unchecked GI50 7.0 nM 10.1021/acs.jmedchem.7b00901
None Unchecked Ratio IC50 3300.0 None 10.1016/j.ejmech.2018.11.076

Metabolism Information