Details of the Drug

General Information of Drug (ID: DMOJ3CW)

Drug Name
AGELADINE A
Synonyms AGELADINE A; CHEMBL230806; CHEBI:65373; 4-(4,5-dibromo-1H-pyrrol-2-yl)-1H-imidazo[4,5-c]pyridin-2-amine; Ageladine A, TFA; SCHEMBL12563004; BDBM50215926
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) 357
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C10H7Br2N5
IUPAC Name
4-(4,5-dibromo-1H-pyrrol-2-yl)-1H-imidazo[4,5-c]pyridin-2-amine
Canonical SMILES
C1=CN=C(C2=C1NC(=N2)N)C3=CC(=C(N3)Br)Br
InChI
InChI=1S/C10H7Br2N5/c11-4-3-6(15-9(4)12)7-8-5(1-2-14-7)16-10(13)17-8/h1-3,15H,(H3,13,16,17)
InChIKey
QAKGJAQGTQLMFN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10089677
ChEBI ID
CHEBI:65373
TTD ID
D0L6ND

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-12 (MMP-12) TTXZ0KQ MMP12_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
72 kDa type IV collagenase (MMP2) OT5NIWA2 MMP2_HUMAN Gene/Protein Processing [2]
Matrix metalloproteinase-14 (MMP14) OT9C197Z MMP14_HUMAN Gene/Protein Processing [2]
Serine/threonine-protein kinase pim-1 (PIM1) OTWEKXTU PIM1_HUMAN Gene/Protein Processing [2]
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
Matrix metalloproteinase-12 (MMP-12) DTT MMP12 1.22E-106 5.08 3.56
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis of novel ageladine A analogs showing more potent matrix metalloproteinase (MMP)-12 inhibitory activity than the natural product. Bioorg Med Chem Lett. 2009 Sep 15;19(18):5461-3.
2 A one-pot synthesis and biological activity of ageladine A and analogues. J Med Chem. 2011 Apr 14;54(7):2492-503. doi: 10.1021/jm200039m. Epub 2011 Mar 17.