General Information of the Compound
| Compound ID |
CP0389248
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| Compound Name |
(3S)-2-acetyl-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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| Structure |
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| Formula |
C42H47IN8O5
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| Molecular Weight |
870.793
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| Canonical SMILES |
CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(N)=O
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| InChI |
InChI=1S/C42H47IN8O5/c1-26(52)51-25-32-11-6-5-10-31(32)24-37(51)41(56)48-34(12-7-21-47-42(45)46)39(54)50-36(23-28-15-19-33(43)20-16-28)40(55)49-35(38(44)53)22-27-13-17-30(18-14-27)29-8-3-2-4-9-29/h2-6,8-11,13-20,34-37H,7,12,21-25H2,1H3,(H2,44,53)(H,48,56)(H,49,55)(H,50,54)(H4,45,46,47)/t34-,35-,36+,37-/m0/s1
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| InChIKey |
SVFOBYVGCNKSJK-FBBJYXRJSA-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