Details of the Drug

General Information of Drug (ID: DM8BKI4)

Drug Name
PMID16460935C28
Synonyms GTPL8619; BDBM50182163
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): 1 Molecular Weight (mw) 557.5
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C20H15BrF2N4O2S3
IUPAC Name
4-[7-bromo-1-[(2,5-difluorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
Canonical SMILES
CSC1=C(C=C(S1)C(=N)N)S(=O)(=O)C2=CC3=C(C(=C2)Br)N(C=N3)CC4=C(C=CC(=C4)F)F
InChI
InChI=1S/C20H15BrF2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)12-5-13(21)18-15(6-12)26-9-27(18)8-10-4-11(22)2-3-14(10)23/h2-7,9H,8H2,1H3,(H3,24,25)
InChIKey
HEZXZGJJNMPIJM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11948634
TTD ID
D0J1CC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Complement C1s component (C1S) TT7LRQH C1S_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
Complement C1s component (C1S) DTT C1S 5.50E-01 1.09 0.91
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A novel series of arylsulfonylthiophene-2-carboxamidine inhibitors of the complement component C1s. Bioorg Med Chem Lett. 2006 Apr 15;16(8):2200-4.