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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1046.2

Logarithm of the Partition Coefficient (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 []
Metabolism: The drug is metabolized via the aminopeptidase A and angiotensin converting enzyme 2 []

Adverse Drug Reaction (ADR)

ADR Term	Variation	Related DOT	DOT ID	REF
Myocardial disorders	Not Available	ADRB1	OTQBWN4U	[2]
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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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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Apoptosis regulator BAX (BAX)	OTAW0V4V	BAX_HUMAN	Gene/Protein Processing	[5]
Beta-1 adrenergic receptor (ADRB1)	OTQBWN4U	ADRB1_HUMAN	Drug Response	[2]
C-C motif chemokine 2 (CCL2)	OTAD2HEL	CCL2_HUMAN	Gene/Protein Processing	[5]
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1)	OT2YYI1A	MCL1_HUMAN	Gene/Protein Processing	[5]
Interleukin-1 beta (IL1B)	OT0DWXXB	IL1B_HUMAN	Gene/Protein Processing	[5]
Interleukin-6 (IL6)	OTUOSCCU	IL6_HUMAN	Gene/Protein Processing	[5]
Mitochondrial fission 1 protein (FIS1)	OT2HL10J	FIS1_HUMAN	Gene/Protein Processing	[5]
NADPH oxidase 4 (NOX4)	OTTYQ097	NOX4_HUMAN	Gene/Protein Processing	[5]
Tumor necrosis factor (TNF)	OT4IE164	TNFA_HUMAN	Gene/Protein Processing	[5]

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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

Jump to Detail Pharmaceutical Formulation Page of This Drug

References

1	2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
2	ADReCS-Target: target profiles for aiding drug safety research and application. Nucleic Acids Res. 2018 Jan 4;46(D1):D911-D917. doi: 10.1093/nar/gkx899.
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	Uncovering the mechanism of Naoxintong capsule against hypertension based on network analysis and in?vitro experiments. Chem Biol Drug Des. 2024 Jan;103(1):e14440. doi: 10.1111/cbdd.14440.