Basic information
- CAS
227963-15-7- Standard SMILES
COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1- InChIKey
HGFOOLONGOBCMP-IBGZPJMESA-N- Molecular formula
- C23H29N5O4
- Average molar mass
- 439.5 g/mol
- Monoisotopic mass
- 439.22195442
Names & identifiers
- Preferred name
- MK-0429
- IUPAC
- (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
- English name
- L-000845704
- Molecular formula
- C23H29N5O4
- Molecular weight
- 439.52
Names & synonyms
MK-0429227963-15-7J1.969.455KMK-4291JL033A2D0DTXSID901347137(3S)-3-(6-Methoxy-3-pyridyl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acid(3S)-3-(6-methoxypyridin-3-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid3-Pyridinepropanoic acid, 6-methoxy-beta-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)-1-imidazolidinyl)-, (betaS)-(3S)-3-(6-methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acidRefChem:159172DTXCID101775855
Show more names
L-000845704MK-0429 (L-000845704)HGFOOLONGOBCMP-IBGZPJMESA-N3-Pyridinepropanoic acid, 6-methoxy-β-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1-imidazolidinyl]-, (βS)-
UNII-1JL033A2D0CHEMBL145085(S)-3-(6-methoxypyridin-3-yl)-3-(2-oxo-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoic acidBDBM50134778MK0429Q27252505(S)-3-(6-Methoxy-pyridin-3-yl)-3-{2-oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-imidazolidin-1-yl}-propionic acidAlpha-V Beta-3 Antagonist
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 650
Experimental & physicochemical properties
LogP0.21
Physicochemical properties
- Melting point
- 122 °C · 122 °C
- Boiling point
- 735.5 · 735.5±60.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 250 mg/mL · DMSO : 250 mg/mL (568.82 mM)
- form
- Solid
- pka
- 4.19 · 4.19±0.10(Predicted)
- color
- White to off-white
- FDA UNII
- 1 JL033A2D0 · 1JL033A2D0
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Danger
- Hazard statements
- 373 · H373-H360
- Precautionary statements
- 260 · P260-P314-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]
P203, P260, P280, P318, P319, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 35 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesRepr. 1B (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- Hazard statements
- H373-H360
- Precautionary statements
- P260-P314-P501
Chemistry & industry
Pharmacology
Metabolism/Metabolites
MK-429 has known human metabolites that include 3-[3-[3-(7-hydroxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-(6-oxo-1H-pyridin-3-yl)propanoic acid, 3-(6-Oxo-1H-pyridin-3-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid, and 3-[3-[3-(5-hydroxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-(6-oxo-1H-pyridin-3-yl)propanoic acid.
Applications
UsesMK-0429 (L-000845704) is an orally active, potent, selective and nonpeptide pan-integrin antagonist with IC50 values of 1.6 nM, 2.8 nM, 0.1 nM, 0.7 nM, 0.5 nM and 12.2 nM for αvβ1, αvβ3, αvβ5, αvβ6, αvβ8 and α5β1, respectively[1][2][3].
Suppliers25 total
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
风咏生物（AbMole）
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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