General Information of the Compound
| Compound ID |
CP0858687
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| Compound Name |
(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]-N-[2-[[(1S)-2-[[(1R)-2-[[(1S)-1-[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C108H141N33O21
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| Molecular Weight |
2237.526
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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)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=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/C108H141N33O21/c1-62(142)128-78(48-67-52-114-60-126-67)98(154)133-76(44-63-20-4-2-5-21-63)96(152)131-74(29-13-37-117-108(112)113)95(151)135-80(47-66-51-119-72-27-11-9-25-70(66)72)106(162)141-43-19-35-86(141)105(161)125-59-92(148)140-42-18-34-85(140)104(160)124-58-91(147)139-41-17-33-84(139)103(159)123-57-90(146)138-40-16-32-83(138)102(158)122-56-89(145)137-39-15-31-82(137)101(157)121-55-88(144)136-38-14-30-81(136)100(156)120-54-87(143)129-79(49-68-53-115-61-127-68)99(155)134-77(45-64-22-6-3-7-23-64)97(153)130-73(28-12-36-116-107(110)111)94(150)132-75(93(109)149)46-65-50-118-71-26-10-8-24-69(65)71/h2-11,20-27,50-53,60-61,73-86,118-119H,12-19,28-49,54-59H2,1H3,(H2,109,149)(H,114,126)(H,115,127)(H,120,156)(H,121,157)(H,122,158)(H,123,159)(H,124,160)(H,125,161)(H,128,142)(H,129,143)(H,130,153)(H,131,152)(H,132,150)(H,133,154)(H,134,155)(H,135,151)(H4,110,111,116)(H4,112,113,117)/t73-,74-,75-,76+,77+,78+,79-,80+,81-,82+,83+,84+,85+,86+/m0/s1
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| InChIKey |
IMIABEFKOHFRBE-XQINHKEHSA-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: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor