UNC4203   Click here for help

GtoPdb Ligand ID: 10131

Synonyms: MERTK inhibitor 19 [PMID: 30347155] | UNC4203A [US20150291606A1]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: The structure and activity of UNC4203 is disclosed in Zhao et al. (2018) [4] and we rendered the structure using the SMILES string provided therein. It is one of the chemical structures claimed in patent US20150291606A1 [3], with therapeutic uses of such compounds claimed in WO2015157125A1 [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 69.45
Molecular weight 504.36
XLogP 5.29
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCC(Nc1ncc2c(n1)n(cc2c1ccc(cc1)CN1CCCN(CC1)C)C1CCC(CC1)O)C
Isomeric SMILES CCC[C@@H](Nc1ncc2c(n1)n(cc2c1ccc(cc1)CN1CCCN(CC1)C)[C@@H]1CC[C@H](CC1)O)C
InChI InChI=1S/C30H44N6O/c1-4-6-22(2)32-30-31-19-27-28(21-36(29(27)33-30)25-11-13-26(37)14-12-25)24-9-7-23(8-10-24)20-35-16-5-15-34(3)17-18-35/h7-10,19,21-22,25-26,37H,4-6,11-18,20H2,1-3H3,(H,31,32,33)/t22-,25-,26-/m0/s1
InChI Key HYUGTGGDEAGXJP-HRNNMHKYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
trans-4-(5-(4-((4-Methyl-1,4-diazepan-1-yl)methyl)phenyl)-2-(((S)-pentan-2-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol
Synonyms Click here for help
MERTK inhibitor 19 [PMID: 30347155] | UNC4203A [US20150291606A1]
Database Links Click here for help
GtoPdb PubChem SID 381118841
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