General Information of the Compound
| Compound ID |
CP0388946
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| Compound Name |
(3S,6S,9R,12S,15S,23S)-15-[[(2R)-2-acetamidohexanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,7-dimethyl-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
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| Structure |
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| Formula |
C56H75N15O9
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| Molecular Weight |
1102.312
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| Canonical SMILES |
CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C56H75N15O9/c1-5-6-17-41(65-33(2)72)50(75)67-43-29-48(73)61-23-12-11-19-46(49(57)74)70(3)55(80)45(27-37-30-63-40-18-10-9-16-39(37)40)69-53(78)47(20-13-24-62-56(58)59)71(4)54(79)44(26-34-21-22-35-14-7-8-15-36(35)25-34)68-51(76)42(66-52(43)77)28-38-31-60-32-64-38/h7-10,14-16,18,21-22,25,30-32,41-47,63H,5-6,11-13,17,19-20,23-24,26-29H2,1-4H3,(H2,57,74)(H,60,64)(H,61,73)(H,65,72)(H,66,77)(H,67,75)(H,68,76)(H,69,78)(H4,58,59,62)/t41-,42+,43+,44-,45+,46+,47+/m1/s1
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| InChIKey |
DLVAKQPHOINITK-KBPLZZKXSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor