Details of the Drug

General Information of Drug (ID: DMIHJSA)

Drug Name
2-Bromoacetyl Group
Synonyms
BROMOACETIC ACID; 2-Bromoacetic acid; 79-08-3; Monobromoacetic acid; Bromoethanoic acid; Acetic acid, bromo-; To NTU; Bromoacetate ion; Acide bromacetique; 2-bromoethanoic acid; 2-Bromoacetyl Group; Monobromessigsaeure; Acetic acid, 2-bromo-; Bromo-acetic acid; Kyselina bromoctova; alpha-Bromoacetic acid; Caswell No. 112A; NSC 141; .alpha.-Bromoacetic acid; Acide bromacetique [French]; Kyselina bromoctova [Czech]; Monobromessigsaeure [German]; CCRIS 7886; UNII-2B3HS32431; Acetic acid, bromo-, (solution); alpha-Bromoethanoic 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): 0 Molecular Weight (mw) 138.95
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C2H3BrO2
IUPAC Name
2-bromoacetic acid
Canonical SMILES
C(C(=O)O)Br
InChI
InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)
InChIKey
KDPAWGWELVVRCH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6227
CAS Number
79-08-3
UNII
2B3HS32431
DrugBank ID
DB02198
TTD ID
D05DOM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_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
Prostaglandin G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.