General Information of the Compound
| Compound ID |
CP0460667
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| Compound Name |
(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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| Structure |
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| Formula |
C32H43IN8O5
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| Molecular Weight |
746.651
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| Canonical SMILES |
CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
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| InChI |
InChI=1S/C32H43IN8O5/c1-18(2)27(38-19(3)42)30(45)39-24(9-6-14-37-32(35)36)29(44)40-25(15-20-10-12-23(33)13-11-20)31(46)41-17-22-8-5-4-7-21(22)16-26(41)28(34)43/h4-5,7-8,10-13,18,24-27H,6,9,14-17H2,1-3H3,(H2,34,43)(H,38,42)(H,39,45)(H,40,44)(H4,35,36,37)/t24-,25+,26-,27-/m0/s1
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| InChIKey |
FTKVMQSYQHWAOE-XUJYPJAKSA-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