TY-52156   

GtoPdb Ligand ID: 10310

Synonyms: TY 52156 | TY52156
Compound class: Synthetic organic
Comment: S1P3 receptor antagonist.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 53.49
Molecular weight 363.09
XLogP 5.75
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Clc1ccc(cc1)NNC(=Nc1ccc(cc1)Cl)C(=O)C(C)(C)C
Isomeric SMILES Clc1ccc(cc1)NNC(=Nc1ccc(cc1)Cl)C(=O)C(C)(C)C
InChI InChI=1S/C18H19Cl2N3O/c1-18(2,3)16(24)17(21-14-8-4-12(19)5-9-14)23-22-15-10-6-13(20)7-11-15/h4-11,22H,1-3H3,(H,21,23)
InChI Key XONRRGIRSGNWFP-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-(4-chloroanilino)-N'-(4-chlorophenyl)-3,3-dimethyl-2-oxobutanimidamide
Synonyms
TY 52156 | TY52156
Database Links
CAS Registry No. 934369-14-9
GtoPdb PubChem SID 381744991
PubChem CID 16046248
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Tocris
TY 52156
Cat. No. 5328