aminopurvalanol A   

GtoPdb Ligand ID: 5927

Synonyms: NG-97
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 113.91
Molecular weight 403.19
XLogP 3.46
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC(C(C)C)Nc1nc(Nc2cc(N)cc(c2)Cl)c2c(n1)n(cn2)C(C)C
Isomeric SMILES OC[C@@H](C(C)C)Nc1nc(Nc2cc(N)cc(c2)Cl)c2c(n1)n(cn2)C(C)C
InChI InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m0/s1
InChI Key RAMROQQYRRQPDL-HNNXBMFYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2R)-2-({6-[(3-amino-5-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol
Synonyms
NG-97
Database Links
CAS Registry No. 220792-57-4
ChEBI CHEBI:38937
ChEMBL Ligand CHEMBL286721
GtoPdb PubChem SID 178102550
PubChem CID 6604931
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Tocris
Aminopurvalanol A
Cat. No. 2072