General Information of the Compound
| Compound ID |
CP0396258
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| Compound Name |
(2S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
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| Structure |
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| Formula |
C45H49IN8O5
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| Molecular Weight |
908.842
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(N)=O
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| InChI |
InChI=1S/C45H49IN8O5/c1-28(55)51-39(27-31-15-20-33-10-5-6-11-35(33)24-31)43(58)52-37(12-7-23-50-45(48)49)42(57)54-40(26-30-16-21-36(46)22-17-30)44(59)53-38(41(47)56)25-29-13-18-34(19-14-29)32-8-3-2-4-9-32/h2-6,8-11,13-22,24,37-40H,7,12,23,25-27H2,1H3,(H2,47,56)(H,51,55)(H,52,58)(H,53,59)(H,54,57)(H4,48,49,50)/t37-,38-,39-,40+/m0/s1
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| InChIKey |
BUMLYNRSGDYSCP-IJERZTCISA-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