Details of the Drug

General Information of Drug (ID: DM5N04G)

Drug Name

LT-1951

Synonyms

Nona-arginine; Nona-l-arginine; UNII-PK7O6W0U44; 143413-47-2; PK7O6W0U44; (Arg)9; LT-1951; (Arg)9 peptide; H-ARG-ARG-ARG-ARG-ARG-ARG-ARG-ARG-ARG-OH; DB12648; L-Arginine, L-arginyl-L-arginyl-L-arginyl-L-arginyl-L-arginyl-L-arginyl-L-arginyl-L-arginyl-

Indication

Disease Entry	ICD 11	Status	REF
Coronary artery disease	BA80	Phase 1/2	[1]

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1423.7

Topological Polar Surface Area (xlogp)

-15.8

Rotatable Bond Count (rotbonds)

53

Hydrogen Bond Donor Count (hbonddonor)

28

Hydrogen Bond Acceptor Count (hbondacc)

20

Chemical Identifiers

Formula: C54H110N36O10
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Canonical SMILES: C(C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)CN=C(N)N
InChI: InChI=1S/C54H110N36O10/c55-28(10-1-19-74-46(56)57)37(91)83-29(11-2-20-75-47(58)59)38(92)84-30(12-3-21-76-48(60)61)39(93)85-31(13-4-22-77-49(62)63)40(94)86-32(14-5-23-78-50(64)65)41(95)87-33(15-6-24-79-51(66)67)42(96)88-34(16-7-25-80-52(68)69)43(97)89-35(17-8-26-81-53(70)71)44(98)90-36(45(99)100)18-9-27-82-54(72)73/h28-36H,1-27,55H2,(H,83,91)(H,84,92)(H,85,93)(H,86,94)(H,87,95)(H,88,96)(H,89,97)(H,90,98)(H,99,100)(H4,56,57,74)(H4,58,59,75)(H4,60,61,76)(H4,62,63,77)(H4,64,65,78)(H4,66,67,79)(H4,68,69,80)(H4,70,71,81)(H4,72,73,82)/t28-,29-,30-,31-,32-,33-,34-,35-,36-/m0/s1
InChIKey: XUNKPNYCNUKOAU-VXJRNSOOSA-N

Cross-matching ID

PubChem CID: 25077438
CAS Number: 143413-47-2
DrugBank ID: DB12648
TTD ID: D06HBT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nitric-oxide synthase inducible (NOS2)	TTF10I9	NOS2_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Coronary artery disease

ICD Disease Classification

BA80

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Nitric-oxide synthase inducible (NOS2)	DTT	NOS2	4.24E-02	-0.27	-0.88

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00264706) PolyArginine Treated vEiN grafTs (PATENT). U.S. National Institutes of Health.
2	Critical role of L-arginine in endothelial cell survival during oxidative stress. Circulation. 2003 May 27;107(20):2607-14.
3	A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases. Proc Natl Acad Sci U S A. 2007 Dec 18;104(51):20523-8.
4	A 2-year randomised, double-blind, placebo-controlled, multicentre study of oral selective iNOS inhibitor, cindunistat (SD-6010), in patients with symptomatic osteoarthritis of the knee. Ann Rheum Dis. 2013 Feb;72(2):187-95.
5	Lipopolysaccharide and monophosphoryl lipid A differentially regulate interleukin-12, gamma interferon, and interleukin-10 mRNA production in murine macrophages. Infect Immun. 1997 Aug;65(8):3239-47.
6	Nitric oxide associated with iNOS expression inhibits acetylcholinesterase activity and induces memory impairment during acute hypobaric hypoxia. Brain Res. 2008 Sep 16;1230:138-49.
7	GW274150, a potent and highly selective inhibitor of iNOS, reduces experimental renal ischemia/reperfusion injury. Kidney Int. 2003 Mar;63(3):853-65.
8	Shear stress induces iNOS expression in cultured smooth muscle cells: role of oxidative stress. Am J Physiol Cell Physiol. 2000 Dec;279(6):C1880-8.
9	HP-228, a novel synthetic peptide, inhibits the induction of nitric oxide synthase in vivo but not in vitro. J Pharmacol Exp Ther. 1995 Nov;275(2):584-91.
10	Efficacy of CR3294, a new benzamidine derivative, in the prevention of 5-fluorouracil-induced gastrointestinal mucositis and diarrhea in mice. Cancer Chemother Pharmacol. 2010 October; 66(5): 819-827.
11	WO patent application no. 2014,0214,08, Method for treating cancer by anticancer agent co-administration.
12	Inhibitory effects of aminoguanidine on thyroid follicular carcinoma development in inflamed capsular regions of rats treated with sulfadimethoxine... Cancer Sci. 2009 Oct;100(10):1794-800.