General Information of the Compound
| Compound ID |
CP0391680
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| Compound Name |
(3S)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-(hex-5-ynoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C91H122N24O17
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| Molecular Weight |
1824.128
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCNC(=O)CCCC#C)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C91H122N24O17/c1-5-7-10-31-75(118)99-38-18-17-26-63(92)79(122)110-69(43-55-33-36-61(116)37-34-55)88(131)115-78(53(3)4)89(132)109-65(27-8-6-2)80(123)104-51-76(119)106-72(46-60-49-98-52-105-60)86(129)112-70(44-56-32-35-57-23-13-14-24-58(57)41-56)84(127)107-67(30-20-40-101-91(96)97)83(126)113-71(45-59-48-102-64-28-16-15-25-62(59)64)85(128)114-73(47-77(120)121)87(130)108-66(29-19-39-100-90(94)95)82(125)111-68(81(124)103-50-74(93)117)42-54-21-11-9-12-22-54/h1,9,11-16,21-25,28,32-37,41,48-49,52-53,63,65-73,78,102,116H,6-8,10,17-20,26-27,29-31,38-40,42-47,50-51,92H2,2-4H3,(H2,93,117)(H,98,105)(H,99,118)(H,103,124)(H,104,123)(H,106,119)(H,107,127)(H,108,130)(H,109,132)(H,110,122)(H,111,125)(H,112,129)(H,113,126)(H,114,128)(H,115,131)(H,120,121)(H4,94,95,100)(H4,96,97,101)/t63-,65-,66-,67-,68-,69-,70+,71+,72-,73-,78-/m0/s1
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| InChIKey |
FDPBRBMLLVILMV-WPWJWESQSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor