General Information of the Compound
| Compound ID |
CP0506416
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| Compound Name |
(2S)-N-[(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]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide
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| Structure |
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| Formula |
C93H145N27O20
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| Molecular Weight |
1961.352
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CNC(C)C)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/C93H145N27O20/c1-4-5-30-66(83(129)111-69-37-39-79(125)99-40-25-24-32-65(82(95)128)107-87(133)71(47-60-50-103-64-31-23-22-29-63(60)64)112-84(130)67(33-26-41-101-93(96)97)108-86(132)70(46-59-27-18-17-19-28-59)114-91(137)75-49-62(122)54-120(75)92(69)138)109-89(135)73(52-102-58(2)3)115-88(134)72(48-61-51-98-57-105-61)113-85(131)68(36-38-76(94)123)110-90(136)74(55-121)106-80(126)53-104-81(127)56-140-45-44-139-43-42-100-78(124)35-21-16-14-12-10-8-6-7-9-11-13-15-20-34-77-116-118-119-117-77/h17-19,22-23,27-29,31,50-51,57-58,62,65-75,102-103,121-122H,4-16,20-21,24-26,30,32-49,52-56H2,1-3H3,(H2,94,123)(H2,95,128)(H,98,105)(H,99,125)(H,100,124)(H,104,127)(H,106,126)(H,107,133)(H,108,132)(H,109,135)(H,110,136)(H,111,129)(H,112,130)(H,113,131)(H,114,137)(H,115,134)(H4,96,97,101)(H,116,117,118,119)/t62-,65+,66+,67+,68+,69+,70-,71+,72+,73+,74+,75+/m1/s1
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| InChIKey |
BEGFBZSFSWOZDK-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