Details of the Drug

General Information of Drug (ID: DMKNRYH)

Drug Name

AKB-9778

Indication

Disease Entry	ICD 11	Status	REF
Diabetic macular edema	9B71.02	Phase 2	[1]
Peripheral arterial disease	BD4Z	Phase 2	[2]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

586.7

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C26H26N4O6S3
IUPAC Name: [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
Canonical SMILES: COC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)NS(=O)(=O)O)C3=CSC(=N3)C4=CC=CS4
InChI: InChI=1S/C26H26N4O6S3/c1-36-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(22-16-38-25(28-22)23-8-5-13-37-23)14-18-9-11-19(12-10-18)30-39(33,34)35/h2-13,16,20-21,30H,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34,35)/t20-,21-/m0/s1
InChIKey: KWJDHELCGJFUHW-SFTDATJTSA-N

Cross-matching ID

Repurposed Drugs (RPD)

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiopoietin 1 receptor (TEK)	TT9VGXW	TIE2_HUMAN	Activator	[1]
Protein tyrosine phosphatase beta (PTPRB)	TT64I9Q	PTPRB_HUMAN	Modulator	[3]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Diabetic macular edema

ICD Disease Classification

9B71.02

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Angiopoietin 1 receptor (TEK)	DTT	TEK	4.92E-03	0.29	0.84

Molecular Expression Atlas (MEA)

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References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	ClinicalTrials.gov (NCT02387788) Open Label Study to Assess the Efficacy and Safety of AKB-9778 in Subjects With Macular Edema Due to RVO. U.S. National Institutes of Health.
3	Effects of vascular-endothelial protein tyrosine phosphatase inhibition on breast cancer vasculature and metastatic progression.J Natl Cancer Inst.2013 Aug 21;105(16):1188-201.