Alexa-488-telenzepine   Click here for help

GtoPdb Ligand ID: 8600

 Ligand is labelled
Compound class: Synthetic organic
Comment: Fluorescence-labelled ligand.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 15
Hydrogen bond donors 4
Rotatable bonds 20
Topological polar surface area 361.92
Molecular weight 1025.28
XLogP 9.38
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1ccc(c(c1)C(=O)[O-])c1c2ccc(c(c2oc2c1ccc(=[NH2+])c2S([O-])([O-])[O-])S([O-])([O-])[O-])N)NCCCCCCCCCCN1CCN(CC1)CC(=O)n1c2ccccc2[nH]c(=O)c2c1c(C)sc2
Isomeric SMILES O=C(c1ccc(c(c1)C(=O)[O-])c1c2ccc(c(c2oc2c1ccc(=[NH2+])c2S([O-])([O-])[O-])S([O-])([O-])[O-])N)NCCCCCCCCCCN1CCN(CC1)CC(=O)n1c2ccccc2[nH]c(=O)c2c1c(C)sc2
InChI InChI=1S/C49H57N7O12S3/c1-29-42-35(28-69-29)48(59)53-38-12-8-9-13-39(38)56(42)40(57)27-55-24-22-54(23-25-55)21-11-7-5-3-2-4-6-10-20-52-47(58)30-14-15-31(34(26-30)49(60)61)41-32-16-18-36(50)45(70(62,63)64)43(32)68-44-33(41)17-19-37(51)46(44)71(65,66)67/h8-9,12-19,26,28,50,62-67H,2-7,10-11,20-25,27,51H2,1H3,(H,52,58)(H,53,59)(H,60,61)/p-6
InChI Key SRLBGILQMKQWSJ-UHFFFAOYSA-H
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 252166801
PubChem CID 91827379
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