General Information of the Compound
| Compound ID |
CP0376297
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| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-carbamimidamidopentanamide
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| Structure |
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| Formula |
C88H111N23O15
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| Molecular Weight |
1731.002
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C88H111N23O15/c1-54(112)104-75(44-63-48-94-52-102-63)85(121)109-72(40-55-24-26-57-14-2-4-16-59(57)38-55)83(119)107-70(23-11-29-99-88(92)93)82(118)111-74(43-62-47-101-68-21-9-7-19-66(62)68)80(116)97-31-13-33-124-35-37-125-36-34-123-32-12-30-96-77(113)50-126-51-78(114)105-76(45-64-49-95-53-103-64)86(122)110-73(41-56-25-27-58-15-3-5-17-60(58)39-56)84(120)106-69(22-10-28-98-87(90)91)81(117)108-71(79(89)115)42-61-46-100-67-20-8-6-18-65(61)67/h2-9,14-21,24-27,38-39,46-49,52-53,69-76,100-101H,10-13,22-23,28-37,40-45,50-51H2,1H3,(H2,89,115)(H,94,102)(H,95,103)(H,96,113)(H,97,116)(H,104,112)(H,105,114)(H,106,120)(H,107,119)(H,108,117)(H,109,121)(H,110,122)(H,111,118)(H4,90,91,98)(H4,92,93,99)/t69-,70-,71-,72+,73+,74-,75-,76-/m0/s1
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| InChIKey |
JCKLYCFJKXMTIR-YQCXOBAMSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor