General Information of the Compound
| Compound ID |
CP0955031
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| Compound Name |
1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40S,43S)-19-benzyl-4-[(2S)-butan-2-yl]-16,31-bis(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13,34-bis(1H-indol-3-ylmethyl)-17,40-dimethyl-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-yl]propyl]guanidine
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| Structure |
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| Formula |
C86H119N29O15S2
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| Molecular Weight |
1863.22
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
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| InChI |
InChI=1S/C86H119N29O15S2/c1-6-45(2)68-80(127)111-64-41-131-132-42-65(110-72(119)58(25-15-29-96-85(89)90)104-74(121)59(33-49-37-98-55-22-12-10-20-53(49)55)105-71(118)57(24-14-28-95-84(87)88)103-70(117)46(3)102-73(120)60(106-76(64)123)35-51-39-93-43-100-51)77(124)113-69(47(4)116)81(128)107-61(36-52-40-94-44-101-52)75(122)108-62(32-48-18-8-7-9-19-48)82(129)114(5)66(26-16-30-97-86(91)92)78(125)109-63(34-50-38-99-56-23-13-11-21-54(50)56)83(130)115-31-17-27-67(115)79(126)112-68/h7-13,18-23,37-40,43-47,57-69,98-99,116H,6,14-17,24-36,41-42H2,1-5H3,(H,93,100)(H,94,101)(H,102,120)(H,103,117)(H,104,121)(H,105,118)(H,106,123)(H,107,128)(H,108,122)(H,109,125)(H,110,119)(H,111,127)(H,112,126)(H,113,124)(H4,87,88,95)(H4,89,90,96)(H4,91,92,97)/t45-,46-,47+,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-,69-/m0/s1
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| InChIKey |
DPPBMHXXQRAKPB-RVMKJBODSA-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: PT00911, Melanocyte-stimulating hormone receptor