General Information of the Compound
| Compound ID |
CP0431924
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| Compound Name |
2-[(3R,9S,12S,15S,18S,21S,24R,27S)-9,18,21-tribenzyl-12-methyl-2,8,11,14,17,20,23,26-octaoxo-24-(sulfanylmethyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-15-yl]acetamide
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| Structure |
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| Formula |
C47H57N9O9S
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| Molecular Weight |
924.094
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C47H57N9O9S/c1-28-40(58)53-35(25-31-17-9-4-10-18-31)46(64)56-22-12-20-38(56)47(65)55-21-11-19-37(55)45(63)54-36(27-66)44(62)51-33(24-30-15-7-3-8-16-30)42(60)50-32(23-29-13-5-2-6-14-29)43(61)52-34(26-39(48)57)41(59)49-28/h2-10,13-18,28,32-38,66H,11-12,19-27H2,1H3,(H2,48,57)(H,49,59)(H,50,60)(H,51,62)(H,52,61)(H,53,58)(H,54,63)/t28-,32-,33-,34-,35-,36-,37-,38+/m0/s1
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| InChIKey |
NKZFUEPYJJNRCM-PLUWKHBFSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor