General Information of the Compound
| Compound ID |
CP0543865
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| Compound Name |
(5R,8S,11S,14R,17S,20R)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-4,4,21,21-tetramethyl-7,10,13,16,19-pentaoxo-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.4.0]octacosa-1(28),24,26-triene-5-carboxamide
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| Structure |
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| Formula |
C58H78N14O8S2
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| Molecular Weight |
1163.486
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)C(C)(C)SCc2ccccc2CSC1(C)C
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| InChI |
InChI=1S/C58H78N14O8S2/c1-7-8-22-42(66-34(2)73)51(76)72-48-55(80)70-46(28-39-30-62-33-65-39)53(78)68-44(26-35-17-10-9-11-18-35)52(77)67-43(24-16-25-63-56(60)61)50(75)69-45(27-38-29-64-41-23-15-14-21-40(38)41)54(79)71-47(49(59)74)57(3,4)81-31-36-19-12-13-20-37(36)32-82-58(48,5)6/h9-15,17-21,23,29-30,33,42-48,64H,7-8,16,22,24-28,31-32H2,1-6H3,(H2,59,74)(H,62,65)(H,66,73)(H,67,77)(H,68,78)(H,69,75)(H,70,80)(H,71,79)(H,72,76)(H4,60,61,63)/t42-,43-,44+,45-,46-,47+,48+/m0/s1
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| InChIKey |
ZJJPWQKDIADBFI-NZBWMEQUSA-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