General Information of the Compound
| Compound ID |
CP0166249
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| Compound Name |
(4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[2-[(2S)-6-amino-1-[(2S)-2-[N-[(2S)-1-(carboxymethylimino)-1-hydroxy-3-methylbutan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-amino-1,4-dihydroxy-4-iminobutylidene]amino]-3-carboxypropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-hydroxypentanoic acid
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| Synonyms |
NDP-SYSMEHFRWGKPVG
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| Structure |
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| Formula |
C90H127N25O26S
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| Molecular Weight |
2007.222
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=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)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C90H127N25O26S/c1-47(2)74(87(139)100-43-73(125)126)113-86(138)68-21-13-31-114(68)88(140)59(18-9-10-29-91)102-70(120)42-99-76(128)62(36-50-40-98-55-17-8-7-16-53(50)55)108-77(129)56(19-11-30-97-90(94)95)103-80(132)60(34-48-14-5-4-6-15-48)106-82(134)63(37-51-41-96-46-101-51)109-78(130)57(26-27-71(121)122)104-79(131)58(28-33-142-3)105-83(135)65(44-116)111-81(133)61(35-49-22-24-52(118)25-23-49)107-84(136)66(45-117)112-85(137)67-20-12-32-115(67)89(141)64(39-72(123)124)110-75(127)54(92)38-69(93)119/h4-8,14-17,22-25,40-41,46-47,54,56-68,74,98,116-118H,9-13,18-21,26-39,42-45,91-92H2,1-3H3,(H2,93,119)(H,96,101)(H,99,128)(H,100,139)(H,102,120)(H,103,132)(H,104,131)(H,105,135)(H,106,134)(H,107,136)(H,108,129)(H,109,130)(H,110,127)(H,111,133)(H,112,137)(H,113,138)(H,121,122)(H,123,124)(H,125,126)(H4,94,95,97)/t54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-/m0/s1
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| InChIKey |
BUVGQEXSQXRZQG-LBQSHGEUSA-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
Clinical Information about the Compound