DS37001789   Click here for help

GtoPdb Ligand ID: 11438

Compound class: Synthetic organic
Comment: DS37001789 is an orally bioactive urotensin II receptor antagonist [2]. It is active in vivo [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 102.09
Molecular weight 623.15
XLogP 1.97
No. Lipinski's rules broken 0
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Canonical SMILES O=C(N1CCN(C[C@@H]1CN1CCCC1)S(=O)(=O)CCN1CCN(CC1)C(=O)C)COc1cc(Cl)c(cc1Cl)Cl
Isomeric SMILES O=C(N1CCN(C[C@@H]1CN1CCCC1)S(=O)(=O)CCN1CCN(CC1)C(=O)C)COc1cc(Cl)c(cc1Cl)Cl
InChI InChI=1S/C25H36Cl3N5O5S/c1-19(34)31-8-6-29(7-9-31)12-13-39(36,37)32-10-11-33(20(17-32)16-30-4-2-3-5-30)25(35)18-38-24-15-22(27)21(26)14-23(24)28/h14-15,20H,2-13,16-18H2,1H3/t20-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand DS37001789
Other databases
GtoPdb PubChem SID 440816807
PubChem CID 46862051
Search Google for chemical match using the InChIKey WDLHORHSBVXUET-FQEVSTJZSA-N
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UniChem Compound Search for chemical match using the InChIKey WDLHORHSBVXUET-FQEVSTJZSA-N
UniChem Connectivity Search for chemical match using the InChIKey WDLHORHSBVXUET-FQEVSTJZSA-N