General Information of the Compound
| Compound ID |
CP0409496
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| Compound Name |
2-[3-[(3R,9S,12S,15S,18S,21R,24S,27S)-12-(aminomethyl)-21-benzyl-24-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-18-yl]propyl]guanidine
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| Structure |
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| Formula |
C48H63N15O8
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| Molecular Weight |
978.129
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CN)NC(=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/C48H63N15O8/c1-27-46(70)63-19-9-16-39(63)47(71)62-18-8-15-38(62)45(69)60-36(22-30-25-52-26-55-30)43(67)58-34(20-28-10-3-2-4-11-28)41(65)57-33(14-7-17-53-48(50)51)40(64)59-35(42(66)61-37(23-49)44(68)56-27)21-29-24-54-32-13-6-5-12-31(29)32/h2-6,10-13,24-27,33-39,54H,7-9,14-23,49H2,1H3,(H,52,55)(H,56,68)(H,57,65)(H,58,67)(H,59,64)(H,60,69)(H,61,66)(H4,50,51,53)/t27-,33-,34+,35-,36-,37-,38-,39+/m0/s1
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| InChIKey |
RVSZGGCTKCMMEU-KRQKQKCMSA-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