CRT 0066101   

GtoPdb Ligand ID: 8048

Compound class: Synthetic organic
Comment: CRT 0066101 is a potent and selective protein kinase D inhibitor [1]. It was tested in preclinical studies. The structure represented here was drawn from [1]. PubChem CID 76844479 represents an alternative tautomer of this compound.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 101.88
Molecular weight 338.19
XLogP 2.2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCC(CNc1ccnc(n1)c1cc(ccc1O)c1cnn(c1)C)N
Isomeric SMILES CC[C@H](CNc1ccnc(n1)c1cc(ccc1O)c1cnn(c1)C)N
InChI InChI=1S/C18H22N6O/c1-3-14(19)10-21-17-6-7-20-18(23-17)15-8-12(4-5-16(15)25)13-9-22-24(2)11-13/h4-9,11,14,25H,3,10,19H2,1-2H3,(H,20,21,23)/t14-/m1/s1
InChI Key SCJXQZZYGYLKJG-CQSZACIVSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[4-[[(2R)-2-Aminobutyl]amino]pyrimidin-2-yl]-4-(1-methyl-1H-pyrazol-4-yl)phenol dihydrochloride
Database Links
GtoPdb PubChem SID 249565728
PubChem CID 69074905
Search Google for chemical match using the InChIKey SCJXQZZYGYLKJG-CQSZACIVSA-N
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Search UniChem for chemical match using the InChIKey SCJXQZZYGYLKJG-CQSZACIVSA-N
Search UniChem for chemicals with the same backbone SCJXQZZYGYLKJG

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Tocris
CRT 0066101
Cat. No. 4975