General Information of the Compound
Compound ID |
CP0446916
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Compound Name |
3-[(3R,9S,12S,15S,18S,21S,24S,27S)-9,18,21-tribenzyl-24-[3-(diaminomethylideneamino)propyl]-12-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-15-yl]propanoic acid
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Structure |
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Formula |
C51H65N11O10
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Molecular Weight |
992.148
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Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
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InChI |
InChI=1S/C51H65N11O10/c1-31-43(65)60-39(30-34-18-9-4-10-19-34)49(71)62-27-13-22-41(62)50(72)61-26-12-21-40(61)48(70)57-35(20-11-25-54-51(52)53)45(67)58-38(29-33-16-7-3-8-17-33)47(69)59-37(28-32-14-5-2-6-15-32)46(68)56-36(44(66)55-31)23-24-42(63)64/h2-10,14-19,31,35-41H,11-13,20-30H2,1H3,(H,55,66)(H,56,68)(H,57,70)(H,58,67)(H,59,69)(H,60,65)(H,63,64)(H4,52,53,54)/t31-,35-,36-,37-,38-,39-,40-,41+/m0/s1
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InChIKey |
NMIKIOBZRLWTII-ASFXGQTKSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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: PT01440, Melanocyte-stimulating hormone receptor