General Information of the Compound
| Compound ID |
CP0402784
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| Compound Name |
2-[(3R,9S,12S,15S,18R,21S,24S)-18-benzyl-15-[3-(diaminomethylideneamino)propyl]-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-9-yl]acetamide
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| Structure |
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| Formula |
C46H58N14O8
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| Molecular Weight |
935.06
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| Canonical SMILES |
NC(=O)C[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/C46H58N14O8/c47-38(61)22-35-44(67)60-18-8-15-37(60)45(68)59-17-7-14-36(59)43(66)57-34(21-28-24-50-25-53-28)42(65)55-32(19-26-9-2-1-3-10-26)40(63)54-31(13-6-16-51-46(48)49)39(62)56-33(41(64)58-35)20-27-23-52-30-12-5-4-11-29(27)30/h1-5,9-12,23-25,31-37,52H,6-8,13-22H2,(H2,47,61)(H,50,53)(H,54,63)(H,55,65)(H,56,62)(H,57,66)(H,58,64)(H4,48,49,51)/t31-,32+,33-,34-,35-,36-,37+/m0/s1
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| InChIKey |
WHLGWBGXVPRUTM-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: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor