Details of the Drug

General Information of Drug (ID: DM97S10)

Drug Name
DP-b99
Synonyms
DP-b99; 343340-21-6; 222315-88-0; SCHEMBL720046; DP-b 99; DTXSID20187908; DP-BAPTA-99, DP-b99; ZINC162948634; 2,2'-(((ethane-1,2-diylbis(oxy))bis(2,1-phenylene))bis((2-(2-(octyloxy)ethoxy)-2-oxoethyl)azanediyl))diacetic acid
Indication
Disease Entry ICD 11 Status REF
Stroke 8B20 Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 789
Logarithm of the Partition Coefficient (xlogp) 9.4
Rotatable Bond Count (rotbonds) 37
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C42H64N2O12
IUPAC Name
2-[2-[2-[2-[carboxymethyl-[2-(2-octoxyethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]-N-[2-(2-octoxyethoxy)-2-oxoethyl]anilino]acetic acid
Canonical SMILES
CCCCCCCCOCCOC(=O)CN(CC(=O)O)C1=CC=CC=C1OCCOC2=CC=CC=C2N(CC(=O)O)CC(=O)OCCOCCCCCCCC
InChI
InChI=1S/C42H64N2O12/c1-3-5-7-9-11-17-23-51-25-27-55-41(49)33-43(31-39(45)46)35-19-13-15-21-37(35)53-29-30-54-38-22-16-14-20-36(38)44(32-40(47)48)34-42(50)56-28-26-52-24-18-12-10-8-6-4-2/h13-16,19-22H,3-12,17-18,23-34H2,1-2H3,(H,45,46)(H,47,48)
InChIKey
FTGBVHPWUIHWRH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9810955
CAS Number
343340-21-6
DrugBank ID
DB05820
TTD ID
D04PWT
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-9 (MMP-9) TT6X50U MMP9_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Stroke
ICD Disease Classification 8B20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Matrix metalloproteinase-9 (MMP-9) DTT MMP9 1.12E-10 1.15 3.45
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00893867) Efficacy and Safety Study of DP-b99 in Treating Acute Ischemic Stroke. U.S. National Institutes of Health.
2 DP-b99 modulates matrix metalloproteinase activity and neuronal plasticity. PLoS One. 2014 Jun 11;9(6):e99789.