CRA1000   

GtoPdb Ligand ID: 3498

Synonyms: CRA-1000
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 57.56
Molecular weight 476.24
XLogP 8.45
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCN(c1ccc(cc1SC)C(C)C)c1nc(cc(n1)C)N1CCC(=CC1)c1cccc(c1)F
Isomeric SMILES CCN(c1ccc(cc1SC)C(C)C)c1nc(cc(n1)C)N1CCC(=CC1)c1cccc(c1)F
InChI InChI=1S/C28H33FN4S/c1-6-33(25-11-10-22(19(2)3)18-26(25)34-5)28-30-20(4)16-27(31-28)32-14-12-21(13-15-32)23-8-7-9-24(29)17-23/h7-12,16-19H,6,13-15H2,1-5H3
InChI Key DDSMCPASYQDKFS-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-ethyl-4-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine
Synonyms
CRA-1000
Database Links
CAS Registry No. 226948-11-4 (source: Scifinder)
ChEMBL Ligand CHEMBL297986
GtoPdb PubChem SID 53801053
PubChem CID 9849313
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