Ici 216140
Basic information
- CAS
124001-41-8- Standard SMILES
CN[C@@H](CC(C)C)C(=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(C)C)C(C)C- InChIKey
GRDFIRBNYAQRAT-QHOQUQLNSA-N- Molecular formula
- C45H65N13O8
- Average molar mass
- 916.1 g/mol
- Monoisotopic mass
- 915.50790608
Overview
bombesin-gastrin releasing peptide antagonist
Names & identifiers
- Preferred name
- Ici 216140
- IUPAC
- (2S)-N-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(2-methylpropanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]-4-methyl-2-(methylamino)pentanamide
- English name
- ICI 216,140
- Molecular formula
- C45H65N13O8
- Molecular weight
- 916.08
Names & synonyms
Ici-216140m216140m-216140L-Leucinamide, N-(2-methyl-1-oxopropyl)-L-histidyl-L-tryptophyl-L-alanyl-L-valyl-D-alanyl-L-histidyl-N-methyl-RefChem:147637124001-41-8Ici 216140m 216140N-Isobutyryl-his-trp-ala-val-ala-his-leu-nhme(2S)-N-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(2-methylpropanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]-4-methyl-2-(methylamino)pentanamideICI 216,140(CH3)2CHCO-HIS-TRP-ALA-VAL-D-ALA-HIS-LEU-NHCH3
Show more names
ICI 216,140 SYNTHETIC >95% POTENT IN VIV O ANTAGON-(2-Methyl-1-oxopropyl)-L-His-L-Trp-L-Ala-L-Val-D-Ala-L-His-N-methyl-L-Leu-NH23-9-Neuromedin C (swine spinal cord), N-(2-methyl-1-oxopropyl)-7-D-alanine-9-(N-methyl-L-leucinamide)- (9CI)(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(2-methylpropanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-N,4-dimethylpentanamide
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 306 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 24
- Heavy atoms
- 66
- Formal charge
- 0
- Complexity
- 1,680
Physicochemical properties
- Boiling point
- 1452.6 · 1452.6±65.0 °C(Predicted)
- Density
- 1.256 · 1.256±0.06 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- 2 · DMF:2.0(Max Conc. mg/mL);2.18(Max Conc. mM)DMSO:2.0(Max Conc. mg/mL);2.18(Max Conc. mM)PBS (pH 7.2):10.0(Max Conc. mg/mL);10.92(Max Conc. mM)
- form
- solid
- pka
- 12.85 · 12.85±0.46(Predicted)
- color
- white
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
Chemistry & industry
Applications
UsesICI 216,140 is an effective antagonist of the bombesin/gastrin releasing peptide.
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Compound notes
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