hMC1R agonist 1

• CAT Number: I043949
• CAS Number: 3028881-87-7
• Molecular Formula: C54H70N14O8S2
• Molecular Weight: 1107.35
• Purity: ≥95%
• Synonyms: (5R,8S,11S,14R,17S,20R)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxamide
• InChI: InChI=1S/C54H70N14O8S2/c1-3-4-17-40(62-32(2)69)48(71)68-46-30-78-28-35-15-10-14-34(21-35)27-77-29-45(47(55)70)67-51(74)43(23-36-25-60-39-18-9-8-16-38(36)39)65-49(72)41(19-11-20-59-54(56)57)63-50(73)42(22-33-12-6-5-7-13-33)64-52(75)44(66-53(46)76)24-37-26-58-31-61-37/h5-10,12-16,18,21,25-26,31,40-46,60H,3-4,11,17,19-20,22-24,27-30H2,1-2H3,(H2,55,70)(H,58,61)(H,62,69)(H,63,73)(H,64,75)(H,65,72)(H,66,76)(H,67,74)(H,68,71)(H4,56,57,59)/t40-,41-,42+,43-,44-,45-,46-/m0/s1
• InChIKey: YBWGYSWBATYFBD-RQTVHLMQSA-N
• SMILES: CCCCC(C(=O)NC1CSCC2=CC(=CC=C2)CSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC3=CN=CN3)CC4=CC=CC=C4)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C

(EC50=3 nM). hMC1R agonist 1 shows at least 300-fold selectivity for hMC1R over hMC3R (b>EC50=902 nM), hMC4R (b>EC50=915 nM), and hMC5R (b>EC50=>1000 nM). hMC1R agonist 1 has the potential for the therapeutic intervention of melanocortin family[1].

Reference

[1]. Nafie MS, et al. Exploration of novel VEGFR2 tyrosine kinase inhibitors via design and synthesis of new alkylated indolyl-triazole Schiff bases for targeting breast cancer. Bioorg Chem. 2022; 122:105708.
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