General Information of the Compound
| Compound ID |
CP0421020
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| Compound Name |
(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
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| Structure |
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| Formula |
C32H47IN10O5
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| Molecular Weight |
778.697
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
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| InChI |
InChI=1S/C32H47IN10O5/c1-19(44)40-27(16-23-17-37-18-39-23)31(48)41-24(8-5-13-38-32(35)36)29(46)43-26(15-21-9-11-22(33)12-10-21)30(47)42-25(28(34)45)14-20-6-3-2-4-7-20/h9-12,17-18,20,24-27H,2-8,13-16H2,1H3,(H2,34,45)(H,37,39)(H,40,44)(H,41,48)(H,42,47)(H,43,46)(H4,35,36,38)/t24-,25-,26+,27-/m0/s1
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| InChIKey |
VSKPCOABWQAWNK-NFGXINMFSA-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: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor