metrifudil   Click here for help

GtoPdb Ligand ID: 426

Synonyms: TH-322 | Y-341
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
2807 metrifudil
Synonyms Click here for help
TH-322 | Y-341
Database Links Click here for help
BindingDB Ligand 50080390
CAS Registry No. 23707-33-7 (source: Scifinder)
ChEMBL Ligand CHEMBL331382
GtoPdb PubChem SID 135650601
PubChem CID 65710
Search Google for chemical match using the InChIKey OOEMZCZWZXHBKW-SCFUHWHPSA-N
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UniChem Compound Search for chemical match using the InChIKey OOEMZCZWZXHBKW-SCFUHWHPSA-N
UniChem Connectivity Search for chemical match using the InChIKey OOEMZCZWZXHBKW-SCFUHWHPSA-N