General Information of the Compound
| Compound ID |
CP0409498
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| Compound Name |
2-[3-[(3R,9S,12S,15S,18R,21S,24S)-9-(aminomethyl)-18-benzyl-21-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-15-yl]propyl]guanidine
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| Structure |
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| Formula |
C45H58N14O7
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| Molecular Weight |
907.05
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| Canonical SMILES |
NC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
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| InChI |
InChI=1S/C45H58N14O7/c46-22-35-43(65)59-18-8-15-37(59)44(66)58-17-7-14-36(58)42(64)56-34(21-28-24-49-25-52-28)41(63)54-32(19-26-9-2-1-3-10-26)39(61)53-31(13-6-16-50-45(47)48)38(60)55-33(40(62)57-35)20-27-23-51-30-12-5-4-11-29(27)30/h1-5,9-12,23-25,31-37,51H,6-8,13-22,46H2,(H,49,52)(H,53,61)(H,54,63)(H,55,60)(H,56,64)(H,57,62)(H4,47,48,50)/t31-,32+,33-,34-,35-,36-,37+/m0/s1
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| InChIKey |
GOVQVQYWNAENDB-AVIQUFBTSA-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: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor