General Information of the Compound
| Compound ID |
CP0339847
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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-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]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-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 |
C93H141N23O26
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| Molecular Weight |
1997.286
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)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/C93H141N23O26/c1-2-3-28-63(83(131)109-69-34-39-75(119)97-44-23-22-30-62(82(94)130)103-90(138)71(51-58-53-100-61-29-21-20-27-60(58)61)110-84(132)64(31-24-45-99-93(95)96)105-89(137)70(50-57-25-16-15-17-26-57)111-91(139)72-52-59(117)55-116(72)92(69)140)104-86(134)66(36-41-79(124)125)107-88(136)68(38-43-81(128)129)108-87(135)67(37-42-80(126)127)106-85(133)65(35-40-78(122)123)102-76(120)54-101-77(121)56-142-49-48-141-47-46-98-74(118)33-19-14-12-10-8-6-4-5-7-9-11-13-18-32-73-112-114-115-113-73/h15-17,20-21,25-27,29,53,59,62-72,100,117H,2-14,18-19,22-24,28,30-52,54-56H2,1H3,(H2,94,130)(H,97,119)(H,98,118)(H,101,121)(H,102,120)(H,103,138)(H,104,134)(H,105,137)(H,106,133)(H,107,136)(H,108,135)(H,109,131)(H,110,132)(H,111,139)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H4,95,96,99)(H,112,113,114,115)/t59-,62+,63+,64+,65+,66+,67+,68+,69+,70-,71+,72+/m1/s1
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| InChIKey |
ZZWLTZIHMIAAFS-JLBOBACQSA-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