Details of the Drug

General Information of Drug (ID: DMU0AGE)

Drug Name
PMID11934595C2
Synonyms GTPL8562; BDBM50111848; E8S
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): 0 Molecular Weight (mw) 490.6
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C22H22N2O7S2
IUPAC Name
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-thiophen-2-ylpropanamide
Canonical SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC3=C(C=C2)OCO3)[C@H](CC4=CC=CS4)C(=O)NO
InChI
InChI=1S/C22H22N2O7S2/c1-29-16-5-7-18(8-6-16)33(27,28)24(13-15-4-9-20-21(11-15)31-14-30-20)19(22(25)23-26)12-17-3-2-10-32-17/h2-11,19,26H,12-14H2,1H3,(H,23,25)/t19-/m1/s1
InChIKey
PGEHBYYTLWHQOM-LJQANCHMSA-N
Cross-matching ID
PubChem CID
44274134
ChEBI ID
CHEMBL282896
TTD ID
D02DQT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bone morphogenetic protein 1 (BMP1) TT0L58T BMP1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Amino acid derived sulfonamide hydroxamates as inhibitors of procollagen C-proteinase. Part 2: Solid-phase optimization of side chains. Bioorg Med Chem Lett. 2002 Apr 22;12(8):1233-5.