UNC0638   

GtoPdb Ligand ID: 7015

Compound class: Synthetic organic
Comment: 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 5
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 62.75
Molecular weight 509.37
XLogP 5.24
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)C1CCCCC1
Isomeric SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)C1CCCCC1
InChI InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33)
InChI Key QOECJCJVIMVJGX-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
Database Links
CAS Registry No. 1255580-76-7 (source: Scifinder)
ChEMBL Ligand CHEMBL1231795
GtoPdb PubChem SID 178103594
PubChem CID 46224516
RCSB PDB Ligand CIQ
Search Google for chemical match using the InChIKey QOECJCJVIMVJGX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QOECJCJVIMVJGX
Search UniChem for chemical match using the InChIKey QOECJCJVIMVJGX-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone QOECJCJVIMVJGX
SynPHARM 79332 (in complex with euchromatic histone lysine methyltransferase 2)
79333 (in complex with euchromatic histone lysine methyltransferase 2)

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Tocris
UNC 0638
Cat. No. 4343