Details of the Drug

General Information of Drug (ID: DMLWQ27)

Drug Name

Angiotensin Ii

Synonyms

Human angiotensin II; Angiotensin II human; 4474-91-3; Angiotensin II (mouse); Angiotensin II (human); Giapreza; Ang II; 5-Isoleucine-angiotensin II; 5-L-Isoleucineangiotensin II; Ile(5)-angiotensin II; 1-8-Angiotensin I; isoleucine(5)-angiotensin II;Angiotensin II, human; Isoleucine5-angiotensin II; Angiotensin II, ile(5)-; Angiotensin ii [INN:JAN]

Indication

Disease Entry	ICD 11	Status	REF
Increase blood pressure	BA04	Approved	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1046.2

Topological Polar Surface Area (xlogp)

-1.7

Rotatable Bond Count (rotbonds)

29

Hydrogen Bond Donor Count (hbonddonor)

13

Hydrogen Bond Acceptor Count (hbondacc)

15

ADMET Property

Half-life: The concentration or amount of drug in body reduced by one-half in less than 1 minute [2]
Metabolism: The drug is metabolized via the aminopeptidase A and angiotensin converting enzyme 2 [2]

Chemical Identifiers

Formula: C50H71N13O12
IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N
InChI: InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1
InChIKey: CZGUSIXMZVURDU-JZXHSEFVSA-N

Cross-matching ID

PubChem CID: 172198
ChEBI ID: CHEBI:2719
CAS Number: 4474-91-3
DrugBank ID: DB11842
TTD ID: D0G6SE
ACDINA ID: D00839

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin II receptor type-1 (AGTR1)	TT8DBY3	AGTR1_HUMAN	Inhibitor	[3]
Angiotensin II receptor type-2 (AGTR2)	TTQVOEI	AGTR2_HUMAN	Inhibitor	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Increase blood pressure

ICD Disease Classification

BA04

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Angiotensin II receptor type-1 (AGTR1)	DTT	AGTR1	8.95E-01	1.34E-02	0.07

Molecular Expression Atlas (MEA)

MEA Detail

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Drug Inactive Ingredient(s) (DIG) and Formulation(s) of This Drug

DIG

DIG Name	DIG ID	PubChem CID	Functional Classification
Hydrochloric acid	E00015	313	Acidulant
Mannitol	E00103	6251	Diluent; Flavoring agent; Lyophilization aid; Plasticizing agent; Tonicity agent
Sodium hydroxide	E00234	14798	Alkalizing agent
Water	E00035	962	Solvent
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Pharmaceutical Formulation

Formulation Name	Drug Dosage	Dosage Form	Route
Angiotensin Ii 2.5 mg/ml Injection	2.5 mg/ml	Injection	Intravenous

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References

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2	FDA approval: ado-trastuzumab emtansine for the treatment of patients with HER2-positive metastatic breast cancer. Clin Cancer Res. 2014 Sep 1;20(17):4436-41.
3	The amino-terminus of angiotensin II contacts several ectodomains of the angiotensin II receptor AT1. J Med Chem. 2010 Mar 11;53(5):2063-75.
4	The preparation of (perfluoroalkyl)imidazoles as nonpeptide angiotensin II receptor antagonists, Bioorg. Med. Chem. Lett. 3(5):895-898 (1993).
5	cis-4-(Piperazin-1-yl)-5,6,7a,8,9,10,11,11a-octahydrobenzofuro[2,3-h]quinazolin-2-amine (A-987306), a new histamine H4R antagonist that blocks pain... J Med Chem. 2008 Nov 27;51(22):7094-8.
6	Clinical pipeline report, company report or official report of Spinifex.
7	As drug target reemerges, the question is to block or stimulate it. Nature Medicine. Spoonful of Medicine. 05 Feb 2014. Cassandra Willyard
8	PPAR ligands and their therapeutic applications: a patent review (2008 - 2014).Expert Opin Ther Pat. 2015 Feb;25(2):175-91.
9	Role of the angiotensin II AT2-subtype receptors in the blood pressure-lowering effect of losartan in salt-restricted rats. J Hypertens. 1998 Dec;16(12 Pt 2):2039-43.
10	Subtituted phenylthiophene benzoylsulfonamides with potent binding affinity to angiotensin II AT1 and AT2 receptors, Bioorg. Med. Chem. Lett. 4(1):189-194 (1994).
11	Clinical pipeline report, company report or official report of Takeda (2009).
12	The design, binding affinity prediction and synthesis of macrocyclic angiotensin II AT1 and AT2 receptor antagonists, Bioorg. Med. Chem. Lett. 6(8):923-928 (1996).
13	Radioligand binding assays: application of [(125)I]angiotensin II receptor binding. Methods Mol Biol. 2009;552:131-41.
14	Mechanism of diastolic stiffening of the failing myocardium and its prevention by angiotensin receptor and calcium channel blockers. J Cardiovasc Pharmacol. 2009 Jul;54(1):47-56.
15	Candesartan: widening indications for this angiotensin II receptor blocker Expert Opin Pharmacother. 2009 Aug;10(12):1995-2007.
16	Deletion of angiotensin II type I receptor reduces hepatic steatosis. J Hepatol. 2009 Jun;50(6):1226-35.
17	Identification of a potent, selective, and orally active leukotriene a4 hydrolase inhibitor with anti-inflammatory activity. J Med Chem. 2008 Jul 24;51(14):4150-69.
18	Tasosartan, enoltasosartan, and angiotensin II receptor blockade: the confounding role of protein binding. J Pharmacol Exp Ther. 2000 Nov;295(2):649-54.
19	Clinical profile of eprosartan: a different angiotensin II receptor blocker. Cardiovasc Hematol Agents Med Chem. 2008 Oct;6(4):253-7.
20	Non-peptide angiotensin II receptor antagonists: chemical feature based pharmacophore identification. J Med Chem. 2003 Feb 27;46(5):716-26.