metrifudil   

GtoPdb Ligand ID: 426

Synonyms: TH-322 | Y-341
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 5
Topological polar surface area 125.55
Molecular weight 371.16
XLogP 1.19
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCc1ccccc1C
Isomeric SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccccc1C
InChI InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1
InChI Key OOEMZCZWZXHBKW-SCFUHWHPSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
International Nonproprietary Names
INN number INN
2807 metrifudil
Synonyms
TH-322 | Y-341
Database Links
BindingDB Ligand 50080390
CAS Registry No. 23707-33-7 (source: Scifinder)
ChEMBL Ligand CHEMBL331382
GtoPdb PubChem SID 135650601
PubChem CID 65710
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