Details of the Drug

General Information of Drug (ID: DMD5TPH)

Drug Name
Rac-2q
Synonyms CHEMBL246964; rac-2q; SCHEMBL1186511; MZKGVXPHEXNJSG-UHFFFAOYSA-N; BDBM50210099; [4-chloro-2-({1-[(4-chlorophenyl)sulfonyl]-3,7-dioxo-1,4-diazepan-6-yl}methyl)phenoxy]acetic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 501.3
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H18Cl2N2O7S
IUPAC Name
2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-3,7-dioxo-1,4-diazepan-6-yl]methyl]phenoxy]acetic acid
Canonical SMILES
C1C(C(=O)N(CC(=O)N1)S(=O)(=O)C2=CC=C(C=C2)Cl)CC3=C(C=CC(=C3)Cl)OCC(=O)O
InChI
InChI=1S/C20H18Cl2N2O7S/c21-14-1-4-16(5-2-14)32(29,30)24-10-18(25)23-9-13(20(24)28)7-12-8-15(22)3-6-17(12)31-11-19(26)27/h1-6,8,13H,7,9-11H2,(H,23,25)(H,26,27)
InChIKey
MZKGVXPHEXNJSG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44439966
TTD ID
D0C8UF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Chymase (CYM) TT8VUE0 CMA1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) 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
Chymase (CYM) DTT CMA1 3.36E-05 -0.62 -3.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Identification of 6-substituted 4-arylsulfonyl-1,4-diazepane-2,5-diones as a novel scaffold for human chymase inhibitors. Bioorg Med Chem Lett. 2007 Jun 15;17(12):3431-4.