General Information of the Compound
| Compound ID |
CP0392816
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| Compound Name |
2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S)-15-(aminomethyl)-21-benzyl-9-butyl-12-(hydroxymethyl)-2,8,11,14,17,20,23,26-octaoxo-18-(2-phenylethyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-24-yl]propyl]guanidine
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| Structure |
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| Formula |
C47H68N12O9
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| Molecular Weight |
945.136
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CN)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
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| InChI |
InChI=1S/C47H68N12O9/c1-2-3-17-33-45(67)59-25-12-20-38(59)46(68)58-24-11-19-37(58)44(66)53-31(18-10-23-51-47(49)50)39(61)55-34(26-30-15-8-5-9-16-30)41(63)52-32(22-21-29-13-6-4-7-14-29)40(62)56-35(27-48)42(64)57-36(28-60)43(65)54-33/h4-9,13-16,31-38,60H,2-3,10-12,17-28,48H2,1H3,(H,52,63)(H,53,66)(H,54,65)(H,55,61)(H,56,62)(H,57,64)(H4,49,50,51)/t31-,32-,33-,34-,35-,36-,37-,38+/m0/s1
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| InChIKey |
IPPHKCUJDOGCBI-JHHHDHOMSA-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