naltrindole   Click here for help

GtoPdb Ligand ID: 1641

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 2
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 68.72
Molecular weight 414.19
XLogP 2.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Oc1ccc2c3c1OC1C43CCN(C(C2)C4(O)Cc2c1[nH]c1c2cccc1)CC1CC1
Isomeric SMILES Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)Cc2c1[nH]c1c2cccc1)CC1CC1
InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1
InChI Key WIYUZYBFCWCCQJ-IFKAHUTRSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
CAS Registry No. 111555-53-4 (source: Scifinder)
ChEMBL Ligand CHEMBL567175
GtoPdb PubChem SID 135650689
PubChem CID 5497186
RCSB PDB Ligand EJ4
Search Google for chemical match using the InChIKey WIYUZYBFCWCCQJ-IFKAHUTRSA-N
Search Google for chemicals with the same backbone WIYUZYBFCWCCQJ
Search UniChem for chemical match using the InChIKey WIYUZYBFCWCCQJ-IFKAHUTRSA-N
Search UniChem for chemicals with the same backbone WIYUZYBFCWCCQJ
SynPHARM 3818 (in complex with δ receptor)
3817 (in complex with δ receptor)
Wikipedia Naltrindole