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Certepetide

CAT: 0804-HY-P3448-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-P3448-01Size:5 mg
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Description
Certepetide (CEND-1) is a bifunctional cyclic peptide (a.k.a. iRGD) . Certepetide is a tumor-penetrating enhancer via RGD motif interaction with alphav-integrins and via activating NRP-1, and transforms the solid tumor microenvironment into a temporary agent conduit. Certepetide accumulates in tumors, and is used in the research of pancreatic cancer and other solid tumors[1][2][3].
CAS Number
2580154-02-3
Product Name Alternative
CEND-1; iRGD; LSTA1
UNSPSC
12352209
Target
Complement System; Integrin
Type
Peptides
Related Pathways
Cytoskeleton; Immunology/Inflammation
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/certepetide.html
Purity
99.80
Solubility
DMSO : 2.33 mg/mL (ultrasonic) |H2O : ≥ 50 mg/mL
Smiles
O=C1[C@@]2([H])N(C(CNC([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@H](CSSC[C@H](NC([C@@H](N1)CC(O)=O)=O)C(N)=O)NC(C)=O)=O)CCCNC(N)=N)=O)=O)CC(O)=O)=O)CCCCN)=O)=O)CCC2
Molecular Formula
C37H60N14O14S2
Molecular Weight
989.09
References & Citations
[1]International Nonproprietary Names for Pharmaceutical Substances (INN) . WHO Drug Information, Vol. 36, No. 2, 2022 |[2]Ruoslahti Erkki, et al. Methods for treating pancreatic cancer and other solid tumors. WO2021226148.|[3]Andrew Peter Dean, et al. Updated single institution outcome data from the first-in-human CEND-1 trial in metastatic pancreatic cancer. Journal of Clinical Oncology 2021 39:15_suppl, e16274-e16274|[4]Harri A Järveläinen, et al. Assessment of the Pharmacokinetics, Disposition, and Duration of Action of the Tumour-Targeting Peptide CEND-1. Int J Mol Sci. 2023 Mar 16;24 (6) :5700.|[5]Schmithals, C, et al. Improving Drug Penetrability with iRGD Leverages the Therapeutic Response to Sorafenib and Doxorubicin in Hepatocellular Carcinoma. Cancer Res. 2015 Aug 1;75 (15) :3147-54.
Shipping Conditions
Blue Ice
Storage Conditions
-80°C, 2 years; -20°C, 1 year (Powder, sealed storage, away from moisture and light, under nitrogen)
Scientific Category
Peptides
Clinical Information
Phase 2

Chemical Information

Certepetide
CAS Number2580154-02-3
PubChem CID164886680
IUPAC Name2-[(6S,9S,15S,18R,23R,26S,29S)-18-acetamido-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid
Molecular FormulaC37H60N14O14S2
Molecular Weight989.1
XLogP-9.4
Topological Polar Surface Area512
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count18
Rotatable Bond Count14
Heavy Atom Count67
Formal Charge0
Complexity1870
SMILES
CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)CCCN=C(N)N)CC(=O)O)CCCCN)CC(=O)O)C(=O)N
InChI
InChI=1S/C37H60N14O14S2/c1-18(52)45-24-17-67-66-16-23(30(39)59)50-34(63)22(13-29(57)58)49-36(65)25-8-5-11-51(25)27(54)15-44-32(61)19(6-2-3-9-38)47-33(62)21(12-28(55)56)46-26(53)14-43-31(60)20(48-35(24)64)7-4-10-42-37(40)41/h19-25H,2-17,38H2,1H3,(H2,39,59)(H,43,60)(H,44,61)(H,45,52)(H,46,53)(H,47,62)(H,48,64)(H,49,65)(H,50,63)(H,55,56)(H,57,58)(H4,40,41,42)/t19-,20-,21-,22-,23-,24-,25-/m0/s1
InChIKey
YPHPUVJQSYACEN-HUVRVWIJSA-N
Chemical Structure
2D Structure
2D structure of Certepetide
CAS: 2580154-02-3
CID: 164886680
Formula: C37H60N14O14S2
MW: 989.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight989.1
XLogP3-9.4
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count18
Rotatable Bond Count14
Exact Mass988.38548499
Monoisotopic Mass988.38548499
Topological Polar Surface Area512 Ų
Heavy Atom Count67
Formal Charge0
Complexity1870
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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