UNC0642   

GtoPdb Ligand ID: 7017

Compound class: Synthetic organic
Comment: UNCO0642 is compound 7 in [1]. This is a compound from the Structural Genomics Consortium's (SGC) Epigenetics Probes Collection.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 65.99
Molecular weight 546.35
XLogP 5.46
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCC(CC1)(F)F
Isomeric SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCC(CC1)(F)F
InChI InChI=1S/C29H44F2N6O2/c1-21(2)36-14-7-22(8-15-36)32-27-23-19-25(38-3)26(39-18-6-13-35-11-4-5-12-35)20-24(23)33-28(34-27)37-16-9-29(30,31)10-17-37/h19-22H,4-18H2,1-3H3,(H,32,33,34)
InChI Key RNAMYOYQYRYFQY-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
Database Links
ChEMBL Ligand CHEMBL2441082
GtoPdb PubChem SID 178103596
PubChem CID 53315878
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Search UniChem for chemical match using the InChIKey RNAMYOYQYRYFQY-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone RNAMYOYQYRYFQY

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Tocris
UNC 0642
Cat. No. 5132