General Information of the Compound
| Compound ID |
CP0482958
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| Compound Name |
2-[(3R,9S,12S,15S,18S,21S,24S,27S)-15-(2-amino-2-oxoethyl)-9,18,21-tribenzyl-24-[3-(diaminomethylideneamino)propyl]-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetic acid
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| Structure |
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| Formula |
C51H64N12O11
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| Molecular Weight |
1021.146
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| Canonical SMILES |
NC(=O)C[C@@H]1NC(=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)NC(=O)[C@H](CC(O)=O)NC1=O
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| InChI |
InChI=1S/C51H64N12O11/c52-41(64)28-36-46(70)60-37(29-42(65)66)47(71)61-38(27-32-17-8-3-9-18-32)49(73)63-24-12-21-40(63)50(74)62-23-11-20-39(62)48(72)56-33(19-10-22-55-51(53)54)43(67)57-34(25-30-13-4-1-5-14-30)44(68)58-35(45(69)59-36)26-31-15-6-2-7-16-31/h1-9,13-18,33-40H,10-12,19-29H2,(H2,52,64)(H,56,72)(H,57,67)(H,58,68)(H,59,69)(H,60,70)(H,61,71)(H,65,66)(H4,53,54,55)/t33-,34-,35-,36-,37-,38-,39-,40+/m0/s1
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| InChIKey |
QKSRATZDAIWTOV-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