compound 31 [PMID: 31259550]   

GtoPdb Ligand ID: 10417

Compound class: Synthetic organic
Comment: Compound 31 is a selective antagonist of CCR4 [1].
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 90.86
Molecular weight 510.17
XLogP 4.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC1CCCN1C1CC=C(CC1C)c1cnc2c(n1)n(nc2C#N)C(c1ccc(cc1Cl)Cl)C
Isomeric SMILES OC[C@@H]1CCCN1[C@H]1CC=C(C[C@H]1C)c1cnc2c(n1)n(nc2C#N)[C@@H](c1ccc(cc1Cl)Cl)C
InChI InChI=1S/C26H28Cl2N6O/c1-15-10-17(5-8-24(15)33-9-3-4-19(33)14-35)23-13-30-25-22(12-29)32-34(26(25)31-23)16(2)20-7-6-18(27)11-21(20)28/h5-7,11,13,15-16,19,24,35H,3-4,8-10,14H2,1-2H3/t15-,16-,19+,24+/m1/s1
InChI Key KQZLRWGGWXJPOS-NLFPWZOASA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-[(1R)-1-(2,4-Dichlorophenyl)ethyl]-6-[(4S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
Database Links
GtoPdb PubChem SID 385612177
PubChem CID 134324842
Search Google for chemical match using the InChIKey KQZLRWGGWXJPOS-NLFPWZOASA-N
Search Google for chemicals with the same backbone KQZLRWGGWXJPOS
Search UniChem for chemical match using the InChIKey KQZLRWGGWXJPOS-NLFPWZOASA-N
Search UniChem for chemicals with the same backbone KQZLRWGGWXJPOS