General Information of the Compound
| Compound ID |
CP0390611
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| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[[2-[2-[3-[2-[2-[3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]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 |
C94H133N25O21
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| Molecular Weight |
1949.252
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)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/C94H133N25O21/c1-62(120)112-79(50-67-54-100-60-110-67)91(131)117-76(46-63-18-4-2-5-19-63)89(129)115-74(27-13-29-107-94(98)99)88(128)119-78(49-66-53-109-72-25-11-9-23-70(66)72)86(126)105-33-17-37-136-41-45-138-44-40-134-35-15-31-103-82(122)57-139-56-81(121)102-30-14-34-133-38-42-137-43-39-135-36-16-32-104-83(123)58-140-59-84(124)113-80(51-68-55-101-61-111-68)92(132)118-77(47-64-20-6-3-7-21-64)90(130)114-73(26-12-28-106-93(96)97)87(127)116-75(85(95)125)48-65-52-108-71-24-10-8-22-69(65)71/h2-11,18-25,52-55,60-61,73-80,108-109H,12-17,26-51,56-59H2,1H3,(H2,95,125)(H,100,110)(H,101,111)(H,102,121)(H,103,122)(H,104,123)(H,105,126)(H,112,120)(H,113,124)(H,114,130)(H,115,129)(H,116,127)(H,117,131)(H,118,132)(H,119,128)(H4,96,97,106)(H4,98,99,107)/t73-,74-,75-,76+,77+,78-,79-,80-/m0/s1
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| InChIKey |
KJUUQMJYKGOSKZ-VAMAGGONSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor