General Information of the Compound
| Compound ID |
CP0390609
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| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
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| Structure |
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| Formula |
C48H69N13O11
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| Molecular Weight |
1004.16
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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](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O
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| InChI |
InChI=1S/C48H69N13O11/c1-32(62)58-41(26-35-28-52-31-57-35)47(68)60-39(24-33-10-3-2-4-11-33)46(67)59-38(14-7-15-55-48(50)51)45(66)61-40(25-34-27-56-37-13-6-5-12-36(34)37)44(65)54-17-9-19-70-21-23-71-22-20-69-18-8-16-53-43(64)30-72-29-42(49)63/h2-6,10-13,27-28,31,38-41,56H,7-9,14-26,29-30H2,1H3,(H2,49,63)(H,52,57)(H,53,64)(H,54,65)(H,58,62)(H,59,67)(H,60,68)(H,61,66)(H4,50,51,55)/t38-,39+,40-,41-/m0/s1
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| InChIKey |
UBCQDVLHVQEUPW-XRFUAQTBSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor