JH-VIII-49   Click here for help

GtoPdb Ligand ID: 9886

Synonyms: compound 19 [Hatcher et al., 2018]
Compound class: Synthetic organic
Comment: JH-VIII-49 is a synthetically produced analogue of the natural product cortistatin A [1]. Like cortistatin A, JH-VIII-49 is a potent inhibitor of CDK8. Inhibition of CDK8 by small molecular agents is being explored as a novel mechanism for cancer therapy.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 16.13
Molecular weight 428.32
XLogP 8.11
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN(C1CCC2(C(=CCC3C2CCC2(C3CCC2c2ccc3c(c2)cncc3)C)C1)C)C
Isomeric SMILES CN([C@H]1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2([C@H]3CC[C@@H]2c2ccc3c(c2)cncc3)C)C1)C)C
InChI InChI=1S/C30H40N2/c1-29-14-11-24(32(3)4)18-23(29)7-8-25-27-10-9-26(30(27,2)15-12-28(25)29)21-6-5-20-13-16-31-19-22(20)17-21/h5-7,13,16-17,19,24-28H,8-12,14-15,18H2,1-4H3/t24-,25-,26+,27-,28?,29-,30+/m0/s1
InChI Key IWZSHWBGHQBIML-ZGGLMWTQSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
compound 19 [Hatcher et al., 2018]
Database Links Click here for help
GtoPdb PubChem SID 363894180
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