C10 (homobivalent 4-aminoquinoline)   Click here for help

GtoPdb Ligand ID: 13180

Compound class: Synthetic organic
Comment: C10 is a homobivalent compound with two 4-aminoquinoline groups connected by a 10 carbon chain linker [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 13
Topological polar surface area 48.78
Molecular weight 426.6
XLogP 4.78
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C(CCCCCNC1=C2C=CC=CC2=NC=C1)CCCCNC3=C4C=CC=CC4=NC=C3
Isomeric SMILES C(CCCCCNC1=C2C=CC=CC2=NC=C1)CCCCNC3=CC=NC4=C3C=CC=C4
InChI InChI=1S/C28H34N4/c1(3-5-11-19-29-27-17-21-31-25-15-9-7-13-23(25)27)2-4-6-12-20-30-28-18-22-32-26-16-10-8-14-24(26)28/h7-10,13-18,21-22H,1-6,11-12,19-20H2,(H,29,31)(H,30,32)
InChI Key LTCUGTXKTQPZNT-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
α2A-adrenoceptor Hs Allosteric modulator Positive 7.5 pKi - 1
pKi 7.5 [1]