General Information of the Compound
| Compound ID |
CP0389980
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| Compound Name |
2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S)-21-benzyl-9-butyl-15-[3-(diaminomethylideneamino)propyl]-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 |
C50H74N14O9
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| Molecular Weight |
1015.231
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)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/C50H74N14O9/c1-2-3-18-36-47(72)64-28-13-22-40(64)48(73)63-27-12-21-39(63)46(71)59-34(20-11-26-56-50(53)54)41(66)61-37(29-32-16-8-5-9-17-32)44(69)58-35(24-23-31-14-6-4-7-15-31)43(68)57-33(19-10-25-55-49(51)52)42(67)62-38(30-65)45(70)60-36/h4-9,14-17,33-40,65H,2-3,10-13,18-30H2,1H3,(H,57,68)(H,58,69)(H,59,71)(H,60,70)(H,61,66)(H,62,67)(H4,51,52,55)(H4,53,54,56)/t33-,34-,35-,36-,37-,38-,39-,40+/m0/s1
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| InChIKey |
AQTAIKFZTTZGCE-ZHECQJHESA-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