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Bone-1064

CAT: 0804-HY-149765Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-149765Size:1 Each
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Description
Bone-1064 is a EuK-based PSMA tetramer bone probe for high-contrast visualization of bone in surrounding tissue. Bone-1064 specifically binds hydroxyapatite in bone tissue and can be used for NIR-II fluorescence imaging in animal models[1].
CAS Number
2481214-36-0
UNSPSC
12352005
Target
Fluorescent Dye
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/bone-1064.html
Solubility
10 mM in DMSO
Smiles
O=C(CCN(C1=CC=C(C=C1)C2=C3C(N=S=N3)=C(C4=NSN=C24)C5=CC=C(N(CCC(NCCCC[C@H](NC(N[C@@H](CCC(O)=O)C(O)=O)=O)C(O)=O)=O)CCC(NCCCC[C@@H](C(O)=O)NC(N[C@H](C(O)=O)CCC(O)=O)=O)=O)C=C5)CCC(NCCCC[C@H](NC(N[C@@H](CCC(O)=O)C(O)=O)=O)C(O)=O)=O)NCCCC[C@@H](C(O)=O)NC(N[C@H](C(O)=O)CCC(O)=O)=O
Molecular Formula
C78H104N18O32S2
Molecular Weight
1869.89
References & Citations
[1]Zhang L et al. An NIR-II Probe with High PSMA Affinity Demonstrates an Unexpected Excellent Bone Imaging Ability. J Med Chem. 2023 Nov 16.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(2S)-2-[[(1S)-5-[3-[4-[8-[4-[bis[3-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-oxopropyl]amino]phenyl]-5lambda4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]-N-[3-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-oxopropyl]anilino]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CAS Number2481214-36-0
PubChem CID169450810
IUPAC Name(2S)-2-[[(1S)-5-[3-[4-[8-[4-[bis[3-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-oxopropyl]amino]phenyl]-5lambda4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]-N-[3-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-oxopropyl]anilino]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
Molecular FormulaC78H104N18O32S2
Molecular Weight1869.9
XLogP0.6
Topological Polar Surface Area815
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count40
Rotatable Bond Count64
Heavy Atom Count130
Formal Charge0
Complexity3500
SMILES
C1=CC(=CC=C1C2=C3C(=C(C4=NSN=C24)C5=CC=C(C=C5)N(CCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)CCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)N=S=N3)N(CCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)CCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C78H104N18O32S2/c97-53(79-33-5-1-9-45(67(109)110)83-75(125)87-49(71(117)118)21-25-57(101)102)29-37-95(38-30-54(98)80-34-6-2-10-46(68(111)112)84-76(126)88-50(72(119)120)22-26-58(103)104)43-17-13-41(14-18-43)61-63-65(93-129-91-63)62(66-64(61)92-130-94-66)42-15-19-44(20-16-42)96(39-31-55(99)81-35-7-3-11-47(69(113)114)85-77(127)89-51(73(121)122)23-27-59(105)106)40-32-56(100)82-36-8-4-12-48(70(115)116)86-78(128)90-52(74(123)124)24-28-60(107)108/h13-20,45-52H,1-12,21-40H2,(H,79,97)(H,80,98)(H,81,99)(H,82,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H2,83,87,125)(H2,84,88,126)(H2,85,89,127)(H2,86,90,128)/t45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
InChIKey
LDDVQPPVGKNVDL-XKIFMCPMSA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-[[(1S)-5-[3-[4-[8-[4-[bis[3-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-oxopropyl]amino]phenyl]-5lambda4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]-N-[3-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-oxopropyl]anilino]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CAS: 2481214-36-0
CID: 169450810
Formula: C78H104N18O32S2
MW: 1869.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1869.9
XLogP30.6
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count40
Rotatable Bond Count64
Exact Mass1868.6505456
Monoisotopic Mass1868.6505456
Topological Polar Surface Area815 Ų
Heavy Atom Count130
Formal Charge0
Complexity3500
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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M10761-01MK-1064
A16360-100MK-1064 100mg
A16360-5MK-1064 5mg
A16360-2MK-1064 2mg
A16360-25MK-1064 25mg
A16360-1MK-1064 1mg
A16360-50MK-1064 50mg
A16360-10MK-1064 10mg
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