HOE 140, desArg(10)-
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Basic information
- CAS
138680-92-9- Standard SMILES
NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)C1CCC[C@@H]2N[C@](C(=O)O)(C(=O)[C@H](CO)NC(=O)[C@@H](N)Cc3cccs3)C(C(=O)c3nccc4c3CCCC4)[C@@]12C(=O)CNC(=O)[C@@H]1CC(O)CN1- InChIKey
NZVSWJBJOVGTMD-HBRAAJGISA-N- Molecular formula
- C53H77N15O12S
- Average molar mass
- 1,148.3 g/mol
- Monoisotopic mass
- 1,147.55968412
Overview
a potent B1 bradykinin antagonist
Names & identifiers
- Preferred name
- HOE 140, desArg(10)-
- IUPAC
- (2S,3aS,7aS)-4-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-2-[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3a-[2-[[(2S)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]-3-(5,6,7,8-tetrahydroisoquinoline-1-carbonyl)-3,4,5,6,7,7a-hexahydro-1H-indole-2-carboxylic acid
- English name
- HOE 140, desArg(10)-
- Molecular formula
- C53H77N15O12S
- Molecular weight
- 1148.33678
Names & synonyms
10-Desarg-hoe 140Hoe 140, desarg(10)-Hoe 140, desarginyl(10)-des-Arg(10)-HOE140138680-92-9Darg(hyp(3)-thi(5)-dtic(7)-oic(8))desarg(9)-BKD-Arg(hyp(3)-thi(5)-D-tic(7)-oic(8)-desarg(10))BKBradykinin, arg-(hyp(3)-thi(5)-tic(7)-oic(8))-desarg(9)-Bradykinin, arginyl-(hydroxypropyl(3)-3-thienylalanyl(5)-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl(7)-octahydro-1H-indole-2-carbonyl(8))-desarginyl(9)-RefChem:146618Arg-(3-hyp-5-thi-7-tic-9-oic)-9-desarg-bradykininL-Alaninamide, D-arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolylglycyl-N-(2-(3-((2-carboxyoctahydro-1H-indol-1-yl)carbonyl)-3,4-dihydro-2(1H)-isoquinolinyl)-1-(hydroxymethyl)-2-oxoethyl)-3-(2-thienyl)-, (2S-(1(S*(R*)),2alpha,3abeta,7abeta))-
Show more names
desarg(10)-
Properties
Computed structural propertiesFilling in
- XLogP
- -6.4
- Topological polar surface area
- 500 Ų
- Hydrogen bond donors
- 14
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 27
- Heavy atoms
- 81
- Formal charge
- 0
- Complexity
- 2,400
Chemistry & industry
Applications
DescriptionHoe 140, desarg(10)- is a potent B1 bradykinin antagonist.
Related reactions
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Compound notes
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