General Information of the Compound
| Compound ID |
CP0396253
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| Compound Name |
(3S)-2-[(2R)-2-[[(2S)-2-[[(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]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 |
C37H43IN8O5
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| Molecular Weight |
806.706
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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)N1Cc2ccccc2C[C@H]1C(N)=O
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| InChI |
InChI=1S/C37H43IN8O5/c1-22(47)45-20-26-9-4-3-8-25(26)19-32(45)35(50)43-29(11-6-16-42-37(40)41)34(49)44-30(17-23-12-14-28(38)15-13-23)36(51)46-21-27-10-5-2-7-24(27)18-31(46)33(39)48/h2-5,7-10,12-15,29-32H,6,11,16-21H2,1H3,(H2,39,48)(H,43,50)(H,44,49)(H4,40,41,42)/t29-,30+,31-,32-/m0/s1
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| InChIKey |
OEHPVIGCCMASHI-RACKDBBVSA-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