General Information of the Compound
| Compound ID |
CP0478969
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| Compound Name |
2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S)-9,18,21-tribenzyl-15-[3-(diaminomethylideneamino)propyl]-12-(hydroxymethyl)-2,8,11,14,17,20,23,26-octaoxo-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 |
C52H70N14O9
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| Molecular Weight |
1035.221
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| Canonical SMILES |
NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C52H70N14O9/c53-51(54)57-24-10-20-35-44(69)64-40(31-67)47(72)63-39(30-34-18-8-3-9-19-34)49(74)66-27-13-23-42(66)50(75)65-26-12-22-41(65)48(73)60-36(21-11-25-58-52(55)56)43(68)61-38(29-33-16-6-2-7-17-33)46(71)62-37(45(70)59-35)28-32-14-4-1-5-15-32/h1-9,14-19,35-42,67H,10-13,20-31H2,(H,59,70)(H,60,73)(H,61,68)(H,62,71)(H,63,72)(H,64,69)(H4,53,54,57)(H4,55,56,58)/t35-,36-,37-,38-,39-,40-,41-,42+/m0/s1
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| InChIKey |
KATIERVVLFWBPD-NTMONLPWSA-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