Basic information
- CAS
120775-49-7- Standard SMILES
CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(CCc1ccccc1)[C@@H](CC(N)=O)C(=O)O- InChIKey
QEGWRYYJMIBQEC-DNOUOQLUSA-N- Molecular formula
- C51H68N8O14S
- Average molar mass
- 1,049.2 g/mol
- Monoisotopic mass
- 1,048.45757005
Overview
cholecystokinin receptor antagonist
Names & identifiers
- Preferred name
- Jmv 167
- IUPAC
- (2S)-4-amino-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]-(2-phenylethyl)amino]-4-oxobutanoic acid
- English name
- JMV 167
- Molecular formula
- C51H68N8O14S
- Molecular weight
- 1049.2
Names & synonyms
120775-49-7Jmv 167Jmv-167tert-Butoxycarbonyl-sulfo-tyrosyl-norleucyl-glycyl-tryptophyl-norleucyl-aspartic acid phenethylamideDTXSID60153006L-alpha-Asparagine, N2-(N-(N-(N-(N-(N-((1,1-dimethylethoxy)carbonyl)-O-sulfo-L-tyrosyl)-L-norleucyl)glycyl)-D-tryptophyl)-L-norleucyl)-N-(2-phenylethyl)-RefChem:150506DTXCID0075497(2S)-4-amino-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]-(2-phenylethyl)amino]-4-oxobutanoic acidBoc-tyr(So3H)-nle-gly-trp-nle-asp-nhch2-CH2-C6H5N-(tert-Butoxycarbonyl)-O-sulfo-L-tyrosyl-L-norleucylglycyl-D-tryptophyl-L-norleucyl-N~2~-(2-phenylethyl)-L-asparagineBoc-O-Sulfo-L-Tyr-L-Nle-Gly-D-Trp-L-Nle-L-Asp-(2-phenylethyl)NH2
Show more names
L-α-Asparagine, N2-[N-[N-[N-[N-[N-[(1,1-dimethylethoxy)carbonyl]-O-sulfo-L-tyrosyl]-L-norleucyl]glycyl]-D-tryptophyl]-L-norleucyl]-N-(2-phenylethyl)- (9CI)
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 343 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 31
- Heavy atoms
- 74
- Formal charge
- 0
- Complexity
- 1,980
Physicochemical properties
- Density
- 1.302 · 1.302±0.06 g/cm3(Predicted)
- pka
- -4.16 · -4.16±0.18(Predicted)
- Sequence
- Boc-{Tyr(SO3H)}-{Nle}-Gly-Trp-{Nle}-Asp-{2-Phenylethylamine}
Chemistry & industry
Applications
DescriptionJmv 167 is a Cholecystokinin receptor antagonist.
UsesJMV 167 is antagonist of peripheral cholecystokinin receptor (CKK), with an IC50 of 500 nM[1].
Suppliers3 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
江西辐氨生物技术有限公司15002819872 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
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Compound notes
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