ABT-639   Click here for help

GtoPdb Ligand ID: 7721

Synonyms: ABT 639 | ABT639
Compound class: Synthetic organic
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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 78.1
Molecular weight 455.09
XLogP 3.39
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1cc(Cl)c(cc1S(=O)(=O)Nc1ccccc1F)C(=O)N1CCN2C(C1)CCC2
Isomeric SMILES Fc1cc(Cl)c(cc1S(=O)(=O)Nc1ccccc1F)C(=O)N1CCN2[C@@H](C1)CCC2
InChI InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1
InChI Key AGPIHNZOZNKRGT-CYBMUJFWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide
Synonyms Click here for help
ABT 639 | ABT639
Database Links Click here for help
CAS Registry No. 1235560-28-7 (source: Scifinder)
GtoPdb PubChem SID 223366054
PubChem CID 46851313
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Tocris
ABT 639
Cat. No. 6770