General Information of the Compound
| Compound ID |
CP0399130
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| Compound Name |
(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
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| Structure |
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| Formula |
C50H69N13O10
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| Molecular Weight |
1012.183
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| Canonical SMILES |
NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C50H69N13O10/c51-15-6-18-70-20-22-72-23-21-71-19-7-17-56-44(64)30-73-31-45(65)60-43(27-37-29-55-32-59-37)49(69)63-42(25-33-13-14-34-8-1-2-9-35(34)24-33)48(68)61-40(12-5-16-57-50(53)54)47(67)62-41(46(52)66)26-36-28-58-39-11-4-3-10-38(36)39/h1-4,8-11,13-14,24,28-29,32,40-43,58H,5-7,12,15-23,25-27,30-31,51H2,(H2,52,66)(H,55,59)(H,56,64)(H,60,65)(H,61,68)(H,62,67)(H,63,69)(H4,53,54,57)/t40-,41-,42+,43-/m0/s1
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| InChIKey |
CVDQYXOEEAGKLB-HPYHLGIWSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT01440, Melanocyte-stimulating hormone receptor