General Information of the Compound
| Compound ID |
CP0399128
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| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]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 |
C52H71N13O11
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| Molecular Weight |
1054.22
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| Canonical SMILES |
CC(=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(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O
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| InChI |
InChI=1S/C52H71N13O11/c1-34(66)62-45(28-39-30-56-33-61-39)51(72)64-43(26-35-14-15-36-9-2-3-10-37(36)25-35)50(71)63-42(13-6-16-59-52(54)55)49(70)65-44(27-38-29-60-41-12-5-4-11-40(38)41)48(69)58-18-8-20-74-22-24-75-23-21-73-19-7-17-57-47(68)32-76-31-46(53)67/h2-5,9-12,14-15,25,29-30,33,42-45,60H,6-8,13,16-24,26-28,31-32H2,1H3,(H2,53,67)(H,56,61)(H,57,68)(H,58,69)(H,62,66)(H,63,71)(H,64,72)(H,65,70)(H4,54,55,59)/t42-,43+,44-,45-/m0/s1
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| InChIKey |
RXENDXVKKZXQPW-CSYVQODNSA-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