General Information of the Compound
| Compound ID |
CP0914371
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| Compound Name |
(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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| Formula |
C39H46N10O5
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| Molecular Weight |
734.862
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
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| InChI |
InChI=1S/C39H46N10O5/c1-24(50)46-32(20-30-21-43-23-45-30)37(53)47-31(12-7-17-44-39(41)42)36(52)48-33(18-25-13-15-27(16-14-25)26-8-3-2-4-9-26)38(54)49-22-29-11-6-5-10-28(29)19-34(49)35(40)51/h2-6,8-11,13-16,21,23,31-34H,7,12,17-20,22H2,1H3,(H2,40,51)(H,43,45)(H,46,50)(H,47,53)(H,48,52)(H4,41,42,44)/t31-,32-,33+,34-/m0/s1
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| InChIKey |
HSJMNXXZYVFSJQ-HVRNLMOBSA-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