cortistatin A   Click here for help

GtoPdb Ligand ID: 9885

Synonyms: (+)-cortistatin A | 17-epi-cortistatin A
PDB Ligand
Comment: Cortistatin A is a steroidal alkaloid isolated from the marine sponge Corticium simplex. It is a high affinity inhibitor of several protein kinases, including ROCK, CDK8, and CDK11 [2]. It has anti-proliferative and anti-angoiogenic activities [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 65.82
Molecular weight 472.27
XLogP 3.24
No. Lipinski's rules broken 0
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Canonical SMILES CN(C1CC23CCC4(O2)C(=CCC2(C4CCC2c2ccc4c(c2)cncc4)C)C=C3C(C1O)O)C
Isomeric SMILES CN([C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2([C@H]4CC[C@@H]2c2ccc4c(c2)cncc4)C)C=C3[C@H]([C@@H]1O)O)C
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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Molecular structure representations generated using Open Babel