Details of the Drug

General Information of Drug (ID: DM6L5ZQ)

Drug Name

Vercirnon

Synonyms

1605786

Indication

Disease Entry	ICD 11	Status	REF
Crohn disease	DD70	Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

444.9

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C22H21ClN2O4S
IUPAC Name: 4-tert-butyl-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=[N+](C=C3)[O-]
InChI: InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3
InChIKey: JRWROCIMSDXGOZ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-C chemokine receptor type 9 (CCR9)	TTIPS8B	CCR9_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Crohn disease

ICD Disease Classification

DD70

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
C-C chemokine receptor type 9 (CCR9)	DTT	CCR9	7.74E-01	0.02	0.22

Molecular Expression Atlas (MEA)

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References

1	ClinicalTrials.gov (NCT01536418) An Active Treatment Study to Induce Clinical Response and/or Remission With GSK1605786A in Subjects With Crohn's Disease. U.S. National Institutes of Health.
2	GSK-1605786, a selective small-molecule antagonist of the CCR9 chemokine receptor for the treatment of Crohn's disease. IDrugs. 2010 Jul;13(7):472-81.