General Information of the Compound
| Compound ID |
CP0431943
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| Compound Name |
2-[(3R,9S,12S,15S,18S,21S,24S,27S)-9,18,21-tribenzyl-24-[3-(diaminomethylideneamino)propyl]-2,8,11,14,17,20,23,26-octaoxo-12-propan-2-yl-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 |
C52H68N12O9
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| Molecular Weight |
1005.191
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@H](CC(N)=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/C52H68N12O9/c1-31(2)43-49(71)61-39(29-34-19-10-5-11-20-34)50(72)64-26-14-23-41(64)51(73)63-25-13-22-40(63)48(70)57-35(21-12-24-56-52(54)55)44(66)58-36(27-32-15-6-3-7-16-32)45(67)59-37(28-33-17-8-4-9-18-33)46(68)60-38(30-42(53)65)47(69)62-43/h3-11,15-20,31,35-41,43H,12-14,21-30H2,1-2H3,(H2,53,65)(H,57,70)(H,58,66)(H,59,67)(H,60,68)(H,61,71)(H,62,69)(H4,54,55,56)/t35-,36-,37-,38-,39-,40-,41+,43-/m0/s1
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| InChIKey |
LPATVOINCAVXRL-NTBYCYSFSA-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