Details of the Drug

General Information of Drug (ID: DMY9DA3)

Drug Name
SLV-332
Synonyms AC1MHEA6; Isoxyl &amp
Indication
Disease Entry ICD 11 Status REF
Irritable bowel syndrome DD91.0 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
2		 Molecular Weight 553.7
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 11
Hydrogen Bond Donor Count 5
Hydrogen Bond Acceptor Count 7
Chemical Identifiers
Formula
C30H39N3O5S
IUPAC Name
4-amino-2-hydroxybenzoic acid;1,3-bis[4-(3-methylbutoxy)phenyl]thiourea
Canonical SMILES
CC(C)CCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)OCCC(C)C.C1=CC(=C(C=C1N)O)C(=O)O
InChI
InChI=1S/C23H32N2O2S.C7H7NO3/c1-17(2)13-15-26-21-9-5-19(6-10-21)24-23(28)25-20-7-11-22(12-8-20)27-16-14-18(3)4;8-4-1-2-5(7(10)11)6(9)3-4/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,28);1-3,9H,8H2,(H,10,11)
InChIKey
HHBOLVQEBVCBNA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3002337
TTD ID
D02NMG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Substance-K receptor (TACR2) TTYO0A3 NK2R_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Irritable bowel syndrome
ICD Disease Classification DD91.0
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Substance-K receptor (TACR2) DTT TACR2 6.83E-01 -2.22E-03 -0.01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Emerging drugs for irritable bowel syndrome. Expert Opin Emerg Drugs. 2006 May;11(2):293-313.