General Information of the Compound
| Compound ID |
CP0545380
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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)-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 |
C54H70N14O8S2
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| Molecular Weight |
1107.378
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2ccccc2CSC[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](Cc2c[nH]cn2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C54H70N14O8S2/c1-3-4-18-40(62-32(2)69)48(71)68-46-30-78-28-35-16-9-8-15-34(35)27-77-29-45(47(55)70)67-51(74)43(23-36-25-60-39-19-11-10-17-38(36)39)65-49(72)41(20-12-21-59-54(56)57)63-50(73)42(22-33-13-6-5-7-14-33)64-52(75)44(66-53(46)76)24-37-26-58-31-61-37/h5-11,13-17,19,25-26,31,40-46,60H,3-4,12,18,20-24,27-30H2,1-2H3,(H2,55,70)(H,58,61)(H,62,69)(H,63,73)(H,64,75)(H,65,72)(H,66,76)(H,67,74)(H,68,71)(H4,56,57,59)/t40-,41-,42+,43-,44-,45-,46-/m0/s1
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| InChIKey |
KYLMYZLCQJJVMF-RQTVHLMQSA-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