General Information of the Compound
| Compound ID |
CP0408452
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| Compound Name |
(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]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 |
C36H43IN8O5
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| Molecular Weight |
794.695
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1ccccc1)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/C36H43IN8O5/c1-22(46)42-29(18-23-8-3-2-4-9-23)34(49)43-28(12-7-17-41-36(39)40)33(48)44-30(19-24-13-15-27(37)16-14-24)35(50)45-21-26-11-6-5-10-25(26)20-31(45)32(38)47/h2-6,8-11,13-16,28-31H,7,12,17-21H2,1H3,(H2,38,47)(H,42,46)(H,43,49)(H,44,48)(H4,39,40,41)/t28-,29-,30+,31-/m0/s1
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| InChIKey |
QPTLNEZUBQIIOA-MBEDZMRZSA-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