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PACE4 Inhibitory peptide C23

CAT: 0931-TP3027-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TP3027-01Size:10 mg
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CAS Number
1426656-94-1
Target
Others, Antibacterial
Related Pathways
Microbiology/Virology, Others
Bioactivity
PACE4 Inhibitory peptide C23 (Compound C23) is an effective peptidomimetic inhibitor known to act against PACE4. It exhibits antiproliferative effects on PCa cell lines, with a Ki of 5 nM, and IC50 values of 25 μM and 40 μM for DU145 and LNCaP cells, respectively. Additionally, PACE4 Inhibitory peptide C23 suppresses tumor growth in LNCaP xenograft mice.
Smiles
[C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](CC(C)C)NC(C)=O)=O)CC(C)C)=O)CC(C)C)=O)CC(C)C)=O)(C(N[C@H](C(N[C@H](C(NCC1=CC=C(C(=N)N)C=C1)=O)CCCCN)=O)[C@@H](C)C)=O)CCCNC(=N)N
Molecular Formula
C51H90N14O8
Molecular Weight
1027.35
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PACE4 Inhibitory peptide C23
CAS Number1426656-94-1
PubChem CID71608634
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-[(4-carbamimidoylphenyl)methyl]hexanamide
Molecular FormulaC51H90N14O8
Molecular Weight1027.3
XLogP3
Topological Polar Surface Area373
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count11
Rotatable Bond Count34
Heavy Atom Count73
Formal Charge0
Complexity1810
SMILES
CC(C)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC1=CC=C(C=C1)C(=N)N)NC(=O)C
InChI
InChI=1S/C51H90N14O8/c1-28(2)23-38(59-33(11)66)46(69)62-40(25-30(5)6)48(71)64-41(26-31(7)8)49(72)63-39(24-29(3)4)47(70)60-37(16-14-22-57-51(55)56)45(68)65-42(32(9)10)50(73)61-36(15-12-13-21-52)44(67)58-27-34-17-19-35(20-18-34)43(53)54/h17-20,28-32,36-42H,12-16,21-27,52H2,1-11H3,(H3,53,54)(H,58,67)(H,59,66)(H,60,70)(H,61,73)(H,62,69)(H,63,72)(H,64,71)(H,65,68)(H4,55,56,57)/t36-,37-,38+,39-,40-,41-,42-/m0/s1
InChIKey
UFNWIBYSOUCSGW-CNXVDZONSA-N
Chemical Structure
2D Structure
2D structure of PACE4 Inhibitory peptide C23
CAS: 1426656-94-1
CID: 71608634
Formula: C51H90N14O8
MW: 1027.3
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight1027.3
XLogP33
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count11
Rotatable Bond Count34
Exact Mass1026.70660588
Monoisotopic Mass1026.70660588
Topological Polar Surface Area373 Ų
Heavy Atom Count73
Formal Charge0
Complexity1810
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