General Information of the Compound
| Compound ID |
CP0377556
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| Compound Name |
(3S,9S,17S,20S,23S,26R,29S)-9-[[(2S)-2-acetamidohexanoyl]amino]-26-benzyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-2,8,11,19,22,25,28-heptaoxo-1,7,12,18,21,24,27-heptazatricyclo[27.3.0.03,7]dotriacontane-17-carboxamide
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| Structure |
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| Formula |
C54H76N14O10
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| Molecular Weight |
1081.29
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O)C(N)=O
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| InChI |
InChI=1S/C54H76N14O10/c1-3-4-18-38(61-32(2)69)47(72)66-42-30-45(70)58-24-11-10-20-37(46(55)71)62-50(75)41(29-34-31-60-36-19-9-8-17-35(34)36)64-48(73)39(21-12-25-59-54(56)57)63-49(74)40(28-33-15-6-5-7-16-33)65-51(76)43-22-13-26-67(43)53(78)44-23-14-27-68(44)52(42)77/h5-9,15-17,19,31,37-44,60H,3-4,10-14,18,20-30H2,1-2H3,(H2,55,71)(H,58,70)(H,61,69)(H,62,75)(H,63,74)(H,64,73)(H,65,76)(H,66,72)(H4,56,57,59)/t37-,38-,39-,40+,41-,42-,43-,44-/m0/s1
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| InChIKey |
IKLKELALFPRDEI-NFVVVWSGSA-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