Details of the Drug

General Information of Drug (ID: DMR9OD1)

Drug Name

Angiotensin IV

Synonyms

Nle-angiv; Human angiotensin IV; Ile3-angiotensin IV; Huamn angiotensin (3-8); Ang IV; VAL-TYR-ILE-HIS-PRO-PHE; Angiotensin II (3-8), human; 1-De-asp-2-de-arg-5-ile-angiotensin II; (Ile5)-angiotensin II (3-8); Human angiotensin hexapeptide (3-8); (3-8)-5-Isoleucine-angiotensin II; (Des(Asp1,Arg2)-Ile5)angiotensin II; (Isoleucine5)-angiotensin II hexapeptide; CHEMBL261120; 12676-15-2; 5-Isoleucine-angiotensin II 3-8-hexapeptide; 23025-68-5; ANGIOTENSIN I/II (3-8); Angiotensin II (3-8); MLS000069773

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

774.9

Logarithm of the Partition Coefficient (xlogp)

0.9

Rotatable Bond Count (rotbonds)

19

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C40H54N8O8
IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic 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)N
InChI: InChI=1S/C40H54N8O8/c1-5-24(4)34(47-35(50)29(44-37(52)33(41)23(2)3)18-26-13-15-28(49)16-14-26)38(53)45-30(20-27-21-42-22-43-27)39(54)48-17-9-12-32(48)36(51)46-31(40(55)56)19-25-10-7-6-8-11-25/h6-8,10-11,13-16,21-24,29-34,49H,5,9,12,17-20,41H2,1-4H3,(H,42,43)(H,44,52)(H,45,53)(H,46,51)(H,47,50)(H,55,56)/t24-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKey: QSBGWDDCOJYQGY-KOQODJNWSA-N

Cross-matching ID

PubChem CID: 123814
ChEBI ID: CHEBI:80127
CAS Number: 23025-68-5
TTD ID: D0L3PY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aminopeptidase N (ANPEP)	TTPHMWB	AMPN_HUMAN	Inhibitor	[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

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Aminopeptidase N (ANPEP)	DTT	ANPEP	8.84E-07	-0.3	-0.71

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	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. (Ligand id: 5368).
2	Ligands to the (IRAP)/AT4 receptor encompassing a 4-hydroxydiphenylmethane scaffold replacing Tyr2. Bioorg Med Chem. 2008 Jul 15;16(14):6924-35.