lerociclib   

GtoPdb Ligand ID: 10313

Synonyms: example GG [US9464092B2] | G1T-38 | G1T38
Compound class: Synthetic organic
Comment: Lerociclib (G1T38) is an investigational CDK4/6 inhibitor [3]. It is being developed to help protect non-cancerous (normal) cells (in particular, hematopoietic stem and progenitor cells, and renal cells) in patients who are undergoing DNA damaging cancer chemotherapy [1]. Lerociclib was designed to be highly selective, and short and transiently-acting.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 91.21
Molecular weight 474.29
XLogP 4.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(N1CCN(CC1)c1ccc(nc1)Nc1ncc2c(n1)n1c(c2)C(=O)NCC21CCCCC2)C
Isomeric SMILES CC(N1CCN(CC1)c1ccc(nc1)Nc1ncc2c(n1)n1c(c2)C(=O)NCC21CCCCC2)C
InChI InChI=1S/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31)
InChI Key YPJRHEKCFKOVRT-UHFFFAOYSA-N
References
1. Bisi JE, Sorrentino JA, Jordan JL, Darr DD, Roberts PJ, Tavares FX, Strum JC. (2017)
Preclinical development of G1T38: A novel, potent and selective inhibitor of cyclin dependent kinases 4/6 for use as an oral antineoplastic in patients with CDK4/6 sensitive tumors.
Oncotarget, 8 (26): 42343-42358. [PMID:28418845]
2. Stice JP, Wardell SE, Norris JD, Yllanes AP, Alley HM, Haney VO, White HS, Safi R, Winter PS, Cocce KJ et al.. (2017)
CDK4/6 Therapeutic Intervention and Viable Alternative to Taxanes in CRPC.
Mol. Cancer Res., 15 (6): 660-669. [PMID:28209757]
3. Strum JC, Bisi JE, Roberts PJ, Tavares FX. (2016)
Transient protection of normal cells during chemotherapy.
Patent number: US9464092B2. Assignee: G1 Therapeutics Inc. Priority date: 15/03/2013. Publication date: 11/10/2016.