Details of the Drug

General Information of Drug (ID: DMPOGXU)

Drug Name
XNT
Synonyms
86456-22-6; NSC354677; 9H-Xanthen-9-one, 1-((2-(dimethylamino)ethyl)amino)-4-(hydroxymethyl)-7-(((4-methylphenyl)sulfonyl)oxy)-; [8-(2-dimethylaminoethylamino)-5-(hydroxymethyl)-9-oxoxanthen-2-yl] 4-methylbenzenesulfonate; 8-((2-(Dimethylamino)ethyl)amino)-5-(hydroxymethyl)-9-oxo-9H-xanthen-2-yl 4-methylbenzenesulfonate; 9H-Xanthen-9-one, 1-[[2-(dimethylamino)ethyl]amino]-4-(hydroxymethyl)-7-[[(4-methylphenyl)sulfonyl]oxy]-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 482.5
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C25H26N2O6S
IUPAC Name
[8-[2-(dimethylamino)ethylamino]-5-(hydroxymethyl)-9-oxoxanthen-2-yl] 4-methylbenzenesulfonate
Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC3=C(C=C2)OC4=C(C=CC(=C4C3=O)NCCN(C)C)CO
InChI
InChI=1S/C25H26N2O6S/c1-16-4-8-19(9-5-16)34(30,31)33-18-7-11-22-20(14-18)24(29)23-21(26-12-13-27(2)3)10-6-17(15-28)25(23)32-22/h4-11,14,26,28H,12-13,15H2,1-3H3
InChIKey
SEVKFSGZVZFIMA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
337294
CAS Number
86456-22-6
TTD ID
D0NQ0B
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Angiotensin-converting enzyme 2 (ACE2) TTUI5H7 ACE2_HUMAN Activator [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Angiotensin-converting enzyme 2 (ACE2) DTT ACE2 3.93E-02 0.4 1.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structure-based identification of small-molecule angiotensin-converting enzyme 2 activators as novel antihypertensive agents. Hypertension. 2008 May;51(5):1312-7.