General Information of the Compound
| Compound ID |
CP0551926
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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-dimethyl-7,10,13,16,19-pentaoxo-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxamide
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| Structure |
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| Formula |
C56H74N14O8S2
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| Molecular Weight |
1135.432
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2cccc(CSC(C)(C)[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(N)=O)c2
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| InChI |
InChI=1S/C56H74N14O8S2/c1-5-6-19-41(64-33(2)71)49(73)69-46-31-79-29-35-16-12-17-36(23-35)30-80-56(3,4)47(48(57)72)70-53(77)44(25-37-27-62-40-20-11-10-18-39(37)40)67-50(74)42(21-13-22-61-55(58)59)65-51(75)43(24-34-14-8-7-9-15-34)66-52(76)45(68-54(46)78)26-38-28-60-32-63-38/h7-12,14-18,20,23,27-28,32,41-47,62H,5-6,13,19,21-22,24-26,29-31H2,1-4H3,(H2,57,72)(H,60,63)(H,64,71)(H,65,75)(H,66,76)(H,67,74)(H,68,78)(H,69,73)(H,70,77)(H4,58,59,61)/t41-,42-,43+,44-,45-,46-,47+/m0/s1
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| InChIKey |
IXQMIHWLSWEYPU-SIXPOYHZSA-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