General Information of the Compound
| Compound ID |
CP0954450
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| Compound Name |
1-[3-[(1R,7S,13S,16R,19S,22S,28S,31S,34R,37S,40R,43S,46S,49S)-40-benzyl-31-[(2S)-butan-2-yl]-19-(3-carbamimidamidopropyl)-37-(1H-imidazol-4-ylmethyl)-22,46-bis(1H-indol-3-ylmethyl)-18,49-dimethyl-16-(naphthalen-2-ylmethyl)-2,8,14,17,20,23,29,32,35,38,41,44,47,50-tetradecaoxo-53,54-dithia-3,9,15,18,21,24,30,33,36,39,42,45,48,51-tetradecazapentacyclo[32.17.4.03,7.09,13.024,28]pentapentacontan-43-yl]propyl]guanidine
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| Structure |
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| Formula |
C93H118N24O14S2
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| Molecular Weight |
1860.255
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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](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
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| InChI |
InChI=1S/C93H118N24O14S2/c1-5-52(2)77-87(127)111-71-49-132-133-50-72(112-78(118)53(3)104-80(120)67(43-58-46-101-63-26-13-11-24-61(58)63)107-79(119)65(28-15-35-99-92(94)95)105-81(121)66(41-54-20-7-6-8-21-54)106-82(122)68(108-83(71)123)45-60-48-98-51-103-60)90(130)117-39-19-32-76(117)91(131)116-38-18-30-74(116)85(125)109-69(42-55-33-34-56-22-9-10-23-57(56)40-55)88(128)114(4)73(29-16-36-100-93(96)97)84(124)110-70(44-59-47-102-64-27-14-12-25-62(59)64)89(129)115-37-17-31-75(115)86(126)113-77/h6-14,20-27,33-34,40,46-48,51-53,65-77,101-102H,5,15-19,28-32,35-39,41-45,49-50H2,1-4H3,(H,98,103)(H,104,120)(H,105,121)(H,106,122)(H,107,119)(H,108,123)(H,109,125)(H,110,124)(H,111,127)(H,112,118)(H,113,126)(H4,94,95,99)(H4,96,97,100)/t52-,53-,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75-,76-,77-/m0/s1
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| InChIKey |
IXLVDOBKTIIMBE-WQLKSQOJSA-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