foropafant   Click here for help

GtoPdb Ligand ID: 1856

Synonyms: SR 27417 | SR-27417 | SR27417
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 60.5
Molecular weight 464.3
XLogP 7.59
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN(CCN(c1scc(n1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccnc1)C
Isomeric SMILES CN(CCN(c1scc(n1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccnc1)C
InChI InChI=1S/C28H40N4S/c1-19(2)23-14-24(20(3)4)27(25(15-23)21(5)6)26-18-33-28(30-26)32(13-12-31(7)8)17-22-10-9-11-29-16-22/h9-11,14-16,18-21H,12-13,17H2,1-8H3
InChI Key VVBFISAUNSXQGZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N',N'-dimethyl-N-(pyridin-3-ylmethyl)-N-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine
International Nonproprietary Names Click here for help
INN number INN
7341 foropafant
Synonyms Click here for help
SR 27417 | SR-27417 | SR27417
Database Links Click here for help
CAS Registry No. 136468-36-5 (source: Scifinder)
ChEMBL Ligand CHEMBL1628662
GtoPdb PubChem SID 135651077
PubChem CID 119368
RCSB PDB Ligand 9ER
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