samuraciclib   Click here for help

GtoPdb Ligand ID: 9903

Synonyms: CT7001 [2] | ICEC-0942 | ICEC0942 | PPDA-001 [1]
PDB Ligand
Compound class: Synthetic organic
Comment: Samuraciclib (ICEC0942, a.k.a. CT7001) is an orally available, non-covalent, selective inhibitor of cyclin dependent kinase 7 (CDK7) that was developed as a new transcription-targeting approach for potential cancer therapy [2]. It was developed by the same group who identified BS-181. The chemical structure is claimed in patent US20160362410A1 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 86.51
Molecular weight 394.25
XLogP 3.9
No. Lipinski's rules broken 0
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Canonical SMILES OC1CNCCC1CNc1cc(NCc2ccccc2)n2c(n1)c(cn2)C(C)C
Isomeric SMILES O[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccccc2)n2c(n1)c(cn2)C(C)C
InChI InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
11332 samuraciclib
Synonyms Click here for help
CT7001 [2] | ICEC-0942 | ICEC0942 | PPDA-001 [1]
Database Links Click here for help
GtoPdb PubChem SID 363894197
PubChem CID 91844733
RCSB PDB Ligand I74, I74
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