General Information of the Compound
| Compound ID |
CP0954452
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| Compound Name |
1-[3-[(1R,4S,10S,13R,16S,19S,25S,28S,31R,34S,37R,40S,43S,46S)-37-benzyl-28-[(2S)-butan-2-yl]-16-(3-carbamimidamidopropyl)-34-(1H-imidazol-4-ylmethyl)-4,19,43-tris(1H-indol-3-ylmethyl)-15,46-dimethyl-13-(naphthalen-2-ylmethyl)-2,5,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-50,51-dithia-3,6,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[29.17.4.06,10.021,25]dopentacontan-40-yl]propyl]guanidine
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| Structure |
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| Formula |
C99H121N25O14S2
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| Molecular Weight |
1949.352
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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](Cc2c[nH]c3ccccc23)NC(=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/C99H121N25O14S2/c1-5-55(2)83-94(135)120-79-53-140-139-52-78(119-84(125)56(3)111-86(127)73(44-61-48-107-68-28-14-11-25-65(61)68)114-85(126)71(31-17-37-105-98(100)101)112-87(128)72(42-57-21-7-6-8-22-57)113-88(129)74(115-89(79)130)47-64-51-104-54-110-64)90(131)116-76(45-62-49-108-69-29-15-12-26-66(62)69)96(137)123-39-19-33-81(123)92(133)117-75(43-58-35-36-59-23-9-10-24-60(59)41-58)95(136)122(4)80(32-18-38-106-99(102)103)91(132)118-77(46-63-50-109-70-30-16-13-27-67(63)70)97(138)124-40-20-34-82(124)93(134)121-83/h6-16,21-30,35-36,41,48-51,54-56,71-83,107-109H,5,17-20,31-34,37-40,42-47,52-53H2,1-4H3,(H,104,110)(H,111,127)(H,112,128)(H,113,129)(H,114,126)(H,115,130)(H,116,131)(H,117,133)(H,118,132)(H,119,125)(H,120,135)(H,121,134)(H4,100,101,105)(H4,102,103,106)/t55-,56-,71-,72+,73-,74-,75+,76-,77-,78-,79-,80-,81-,82-,83-/m0/s1
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| InChIKey |
QAXKNGODUAVCKD-UXBASLOYSA-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