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]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

586.7

Topological Polar Surface Area (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

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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)

Jump to Detail Molecular Expression Atlas of This Drug

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.
4	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5	Clinical pipeline report, company report or official report of Deciphera Pharmaceuticals.
6	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1842).
7	Cmpany report (Arraybiopharma)
8	Design, synthesis, and biological evaluation of 3,4-diarylmaleimides as angiogenesis inhibitors. J Med Chem. 2006 Feb 23;49(4):1271-81.
9	Discovery of 5-(arenethynyl) hetero-monocyclic derivatives as potent inhibitors of BCR-ABL including the T315I gatekeeper mutant. Bioorg Med Chem Lett. 2011 Jun 15;21(12):3743-8.
10	Pyrrolo[2,3-d]pyrimidines containing an extended 5-substituent as potent and selective inhibitors of lck I. Bioorg Med Chem Lett. 2000 Oct 2;10(19):2167-70.