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
SMILES / InChI / InChIKey
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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
InChI Key WDLHORHSBVXUET-FQEVSTJZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[(2S)-4-[2-(4-acetylpiperazin-1-yl)ethanesulfonyl]-2-[(pyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethan-1-one
Database Links Click here for help
GtoPdb PubChem SID 440816807
PubChem CID 46862051
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