General Information of the Compound
| Compound ID |
CP0439061
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| Compound Name |
(2S)-2-[[2-[[(2S)-2-acetamidohexanoyl]amino]acetyl]amino]-6-amino-N-[(2R)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-(1H-indol-3-ylmethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
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| Structure |
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| Formula |
C44H65N13O8
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| Molecular Weight |
904.087
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
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| InChI |
InChI=1S/C44H65N13O8/c1-3-4-16-33(53-28(2)58)40(62)52-25-38(60)54-34(18-10-11-20-45)41(63)56-36(22-29-13-6-5-7-14-29)42(64)55-35(19-12-21-49-44(47)48)43(65)57(27-39(61)51-24-37(46)59)26-30-23-50-32-17-9-8-15-31(30)32/h5-9,13-15,17,23,33-36,50H,3-4,10-12,16,18-22,24-27,45H2,1-2H3,(H2,46,59)(H,51,61)(H,52,62)(H,53,58)(H,54,60)(H,55,64)(H,56,63)(H4,47,48,49)/t33-,34-,35-,36+/m0/s1
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| InChIKey |
APASEPBZJFOHSF-SKXFTCKDSA-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: PT01528, Melanocortin receptor 5