P505-15   

GtoPdb Ligand ID: 8070

Synonyms: BIIB057 | PRT-062607 | PRT062607
Compound class: Synthetic organic
Comment: P505-15 is an investigational, potent and selective inhibitor of spleen tyrosine kinase (Syk) [1]. This is a tool compound suitable for analysis of the role played by Syk in modulating immune function in human diseases.
The compound may be used as the hydrochloride salt.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 149.14
Molecular weight 393.2
XLogP 2.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NC1CCCCC1Nc1ncc(c(n1)Nc1cccc(c1)n1nccn1)C(=O)N
Isomeric SMILES N[C@H]1CCCC[C@H]1Nc1ncc(c(n1)Nc1cccc(c1)n1nccn1)C(=O)N
InChI InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16+/m0/s1
InChI Key TXGKRVFSSHPBAJ-JKSUJKDBSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
Synonyms
BIIB057 | PRT-062607 | PRT062607
Database Links
CAS Registry No. 1370261-96-3
ChEMBL Ligand CHEMBL2177736
GtoPdb PubChem SID 249565750
PubChem CID 44462758
RCSB PDB Ligand 3YT
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