General Information of the Compound
| Compound ID |
CP0377557
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| Compound Name |
(3S,6S,14S,17R,20R,23R,26S)-6-[[(2R)-2-acetamidohexanoyl]amino]-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3,17-bis(1H-indol-3-ylmethyl)-2,5,8,16,19,22,25-heptaoxo-1,4,9,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carboxamide
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| Structure |
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| Formula |
C60H79N15O10
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| Molecular Weight |
1170.387
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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](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
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| InChI |
InChI=1S/C60H79N15O10/c1-3-4-20-44(68-35(2)76)53(79)72-48-32-51(77)64-26-13-12-23-43(52(61)78)69-56(82)47(30-37-33-66-41-21-10-8-18-39(37)41)71-54(80)45(24-14-27-65-60(62)63)70-55(81)46(29-36-16-6-5-7-17-36)73-58(84)50-25-15-28-75(50)59(85)49(74-57(48)83)31-38-34-67-42-22-11-9-19-40(38)42/h5-11,16-19,21-22,33-34,43-50,66-67H,3-4,12-15,20,23-32H2,1-2H3,(H2,61,78)(H,64,77)(H,68,76)(H,69,82)(H,70,81)(H,71,80)(H,72,79)(H,73,84)(H,74,83)(H4,62,63,65)/t43-,44+,45+,46+,47+,48-,49-,50-/m0/s1
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| InChIKey |
OBWYPRDXHGPHFY-BQVAUDCASA-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