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]
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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

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 Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

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.