BN 50739   Click here for help

GtoPdb Ligand ID: 1851

Synonyms: BN-50739 | BN50739
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 149.88
Molecular weight 595.09
XLogP 6.75
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1OC)SCC(=S)N1CCc2c(C1)sc1c2C(=NCc2n1c(C)nn2)c1ccccc1Cl
Isomeric SMILES COc1ccc(cc1OC)SCC(=S)N1CCc2c(C1)sc1c2C(=NCc2n1c(C)nn2)c1ccccc1Cl
InChI InChI=1S/C28H26ClN5O2S3/c1-16-31-32-24-13-30-27(18-6-4-5-7-20(18)29)26-19-10-11-33(14-23(19)39-28(26)34(16)24)25(37)15-38-17-8-9-21(35-2)22(12-17)36-3/h4-9,12H,10-11,13-15H2,1-3H3
InChI Key MRVWRDZEYURFSW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
9-(2-chlorophenyl)-14-{2-[(3,4-dimethoxyphenyl)sulfanyl]ethanethioyl}-3-methyl-17-thia-2,4,5,8,14-pentaazatetracyclo[8.7.0.0^{2,6}.0^{11,16}]heptadeca-1(10),3,5,8,11(16)-pentaene
Synonyms Click here for help
BN-50739 | BN50739
Database Links Click here for help
GtoPdb PubChem SID 135650010
PubChem CID 115002
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UniChem Connectivity Search for chemical match using the InChIKey MRVWRDZEYURFSW-UHFFFAOYSA-N