SCH442416   

GtoPdb Ligand ID: 3283

Synonyms: SCH 442416 | SCH-442,416 | SCH442,416
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 109.29
Molecular weight 389.16
XLogP 3.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cc1)CCCn1ncc2c1nc(N)n1c2nc(n1)c1ccco1
Isomeric SMILES COc1ccc(cc1)CCCn1ncc2c1nc(N)n1c2nc(n1)c1ccco1
InChI InChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-29-16)25-27(19)20(21)24-18/h3,5-9,11-12H,2,4,10H2,1H3,(H2,21,24)
InChI Key AEULVFLPCJOBCE-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-(furan-2-yl)-10-[3-(4-methoxyphenyl)propyl]-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine
Synonyms
SCH 442416 | SCH-442,416 | SCH442,416
Database Links
CAS Registry No. 316173-57-6 (source: Scifinder)
ChEMBL Ligand CHEMBL136689
GtoPdb PubChem SID 178100324
PubChem CID 10668061
Search Google for chemical match using the InChIKey AEULVFLPCJOBCE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AEULVFLPCJOBCE
Search UniChem for chemical match using the InChIKey AEULVFLPCJOBCE-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone AEULVFLPCJOBCE
Wikipedia SCH-442,416

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SCH 442416
Cat. No. 2463