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]
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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

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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.