General Information of the Compound
| Compound ID |
CP0314387
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]pentanoic acid
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| Structure |
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| Formula |
C94H141N25O24
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| Molecular Weight |
2005.313
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O)C(N)=O
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| InChI |
InChI=1S/C94H141N25O24/c1-2-3-28-65(84(132)111-70-34-38-77(122)99-42-23-22-30-64(83(95)131)106-90(138)72(49-59-52-102-63-29-21-20-27-62(59)63)112-85(133)66(31-24-43-101-94(96)97)108-89(137)71(48-58-25-16-15-17-26-58)114-92(140)74-51-61(120)55-119(74)93(70)141)107-87(135)68(36-40-81(127)128)110-91(139)73(50-60-53-98-57-104-60)113-88(136)69(37-41-82(129)130)109-86(134)67(35-39-80(125)126)105-78(123)54-103-79(124)56-143-47-46-142-45-44-100-76(121)33-19-14-12-10-8-6-4-5-7-9-11-13-18-32-75-115-117-118-116-75/h15-17,20-21,25-27,29,52-53,57,61,64-74,102,120H,2-14,18-19,22-24,28,30-51,54-56H2,1H3,(H2,95,131)(H,98,104)(H,99,122)(H,100,121)(H,103,124)(H,105,123)(H,106,138)(H,107,135)(H,108,137)(H,109,134)(H,110,139)(H,111,132)(H,112,133)(H,113,136)(H,114,140)(H,125,126)(H,127,128)(H,129,130)(H4,96,97,101)(H,115,116,117,118)/t61-,64+,65+,66+,67+,68+,69+,70+,71-,72+,73+,74+/m1/s1
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| InChIKey |
MCJFEKJJFCZAHM-ULZYBQICSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor