General Information of the Compound
| Compound ID |
CP0506722
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| Compound Name |
(3R)-2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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| Structure |
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| Formula |
C33H42N10O5
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| Molecular Weight |
658.764
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
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| InChI |
InChI=1S/C33H42N10O5/c1-20(44)40-27(16-24-17-37-19-39-24)31(47)42-26(14-21-8-3-2-4-9-21)30(46)41-25(12-7-13-38-33(35)36)32(48)43-18-23-11-6-5-10-22(23)15-28(43)29(34)45/h2-6,8-11,17,19,25-28H,7,12-16,18H2,1H3,(H2,34,45)(H,37,39)(H,40,44)(H,41,46)(H,42,47)(H4,35,36,38)/t25-,26+,27-,28+/m0/s1
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| InChIKey |
MNPGXWWVUBHRNN-ZVBOOHQUSA-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