General Information of the Compound
| Compound ID |
CP0061831
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| Compound Name |
2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-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]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
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| Structure |
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| Formula |
C96H146N28O25
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| Molecular Weight |
2092.395
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CNC(=O)CN(CC(O)=O)CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)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/C96H146N28O25/c1-2-3-28-66(86(138)114-69-35-37-79(129)102-38-23-22-30-65(85(98)137)110-90(142)71(45-60-48-105-64-29-21-20-27-63(60)64)115-87(139)67(31-24-39-104-96(99)100)111-89(141)70(44-59-25-16-15-17-26-59)117-94(146)75-47-62(126)52-124(75)95(69)147)112-92(144)73(50-106-81(131)53-123(54-83(133)134)55-84(135)136)118-91(143)72(46-61-49-101-58-108-61)116-88(140)68(34-36-76(97)127)113-93(145)74(56-125)109-80(130)51-107-82(132)57-149-43-42-148-41-40-103-78(128)33-19-14-12-10-8-6-4-5-7-9-11-13-18-32-77-119-121-122-120-77/h15-17,20-21,25-27,29,48-49,58,62,65-75,105,125-126H,2-14,18-19,22-24,28,30-47,50-57H2,1H3,(H2,97,127)(H2,98,137)(H,101,108)(H,102,129)(H,103,128)(H,106,131)(H,107,132)(H,109,130)(H,110,142)(H,111,141)(H,112,144)(H,113,145)(H,114,138)(H,115,139)(H,116,140)(H,117,146)(H,118,143)(H,133,134)(H,135,136)(H4,99,100,104)(H,119,120,121,122)/t62-,65+,66+,67+,68+,69+,70-,71+,72+,73+,74+,75+/m1/s1
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| InChIKey |
BGQGGVJRXUWNNU-UVBMYVOISA-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: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor