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MD01-67

CAT: 0931-TP2936-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TP2936-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2468971-42-6
Target
Neurotensin Receptor
Related Pathways
GPCR/G Protein
Bioactivity
MD01-67 is a macrocyclic compound selectively targeting the neurotensin 2 receptor (NTS2), with a Ki of 2.9 nM. It exhibits analgesic activity and reduces tactile hypersensitivity in rat models of acute, sustained, and chronic inflammatory pain.
Smiles
[C@H](CC1=CC=C(O)C=C1)(C(N[C@@H](CC2CCCC2)C(O)=O)=O)NC(=O)[C@H]3NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC=CC3
Molecular Formula
C37H58N8O8
Molecular Weight
742.91
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S)-2-[[(2S)-2-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-cyclopentylpropanoic acid
CAS Number2468971-42-6
PubChem CID176419314
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-cyclopentylpropanoic acid
Molecular FormulaC37H58N8O8
Molecular Weight742.9
XLogP-0.9
Topological Polar Surface Area281
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count11
Rotatable Bond Count17
Heavy Atom Count53
Formal Charge0
Complexity1240
SMILES
C1CCC(C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@@H]3CC=CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CCCCN)CCCCN)N
InChI
InChI=1S/C37H58N8O8/c38-19-7-5-13-27-33(48)43-29(14-6-8-20-39)34(49)42-28(12-4-3-11-26(40)32(47)41-27)35(50)44-30(21-24-15-17-25(46)18-16-24)36(51)45-31(37(52)53)22-23-9-1-2-10-23/h3-4,15-18,23,26-31,46H,1-2,5-14,19-22,38-40H2,(H,41,47)(H,42,49)(H,43,48)(H,44,50)(H,45,51)(H,52,53)/t26-,27-,28-,29-,30-,31-/m0/s1
InChIKey
NMDINTPQFLERGW-HPMAGDRPSA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-[[(2S)-2-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-cyclopentylpropanoic acid
CAS: 2468971-42-6
CID: 176419314
Formula: C37H58N8O8
MW: 742.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight742.9
XLogP3-0.9
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count11
Rotatable Bond Count17
Exact Mass742.43776084
Monoisotopic Mass742.43776084
Topological Polar Surface Area281 Ų
Heavy Atom Count53
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-P10767MD01-67
030367Ki-67 (Antigen KI-67, MKI67, Ki67, Ki 67)
223782-01Ki-67 (Antigen KI-67, MKI67, Ki67, Ki 67) discontinued
MBS2122915-01Recombinant Ki-67 Protein (Ki-67)
MBS2124331-01Eukaryotic Ki-67 Protein (Ki-67)
TRV-032601-01Active Ki-67 Protein (Ki-67)
169870-01Ki-67 (Antigen KI-67) discontinued
321655-01Ki-67 (MKI67, Antigen KI-67)
HY-178351HDAC6-IN-67
HY-179731HPK1-IN-67

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