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
Classification
Compound class Synthetic organic
IUPAC Name
4-[[5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
International Nonproprietary Names
INN number INN
11013 lerociclib
Synonyms
example GG [US9464092B2] | G1T-38 | G1T38
Database Links
BindingDB Ligand 253941
CAS Registry No. 1628256-23-4 (source: WHO INN list)
ChEMBL Ligand CHEMBL3904602
GtoPdb PubChem SID 381744994
PubChem CID 86269224
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