DF3016A   Click here for help

GtoPdb Ligand ID: 12515

Compound class: Synthetic organic
Comment: DF3016A is small molecular weight C5a receptor antagonist [2]. It is able to cross the blood-brain barrier. Chemical name provided in [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 86.77
Molecular weight 339.32
XLogP 1.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C[C@H](C1=CC=C(C=C1)NC2=NC(=CS2)C(F)(F)F)C3=NN=N[N-]3
Isomeric SMILES FC(C=1N=C(SC1)NC2=CC=C(C=C2)[C@@H](C)C3=NN=N[N-]3)(F)F
InChI InChI=1S/C13H10F3N6S/c1-7(11-19-21-22-20-11)8-2-4-9(5-3-8)17-12-18-10(6-23-12)13(14,15)16/h2-7H,1H3,(H-,17,18,19,20,21,22)/q-1/t7-/m1/s1
InChI Key PAABTMXSERBYBX-SSDOTTSWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[(1R)-1-(4-{[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-1H-1,2,3,4-tetrazol-1-ide
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Specialist databases
GPCRdb Ligand DF3016A
Other databases
GtoPdb PubChem SID 479821305
PubChem CID 167993649
Search Google for chemical match using the InChIKey PAABTMXSERBYBX-SSDOTTSWSA-N
Search Google for chemicals with the same backbone PAABTMXSERBYBX
UniChem Compound Search for chemical match using the InChIKey PAABTMXSERBYBX-SSDOTTSWSA-N
UniChem Connectivity Search for chemical match using the InChIKey PAABTMXSERBYBX-SSDOTTSWSA-N