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
1. Bondke A, Kroll S, Barrett A, Fuchter M, Slafer B, Ali S, Coombes C, Snyder JP. (2016)
Pyrazolo[1,5-a]pyrimidine-5,7-diamine compounds as cdk inhibitors and their therapeutic use.
Patent number: US20160362410A1. Assignee: Imperial Innovations Ltd, Cancer Research Technology Ltd, Emory University. Priority date: 21/02/2014. Publication date: 15/12/2016.
2. Patel H, Periyasamy M, Sava GP, Bondke A, Slafer BW, Kroll SHB, Barbazanges M, Starkey R, Ottaviani S, Harrod A et al.. (2018)
ICEC0942, an Orally Bioavailable Selective Inhibitor of CDK7 for Cancer Treatment.
Mol Cancer Ther, 17 (6): 1156-1166. [PMID:29545334]