General Information of the Compound
| Compound ID |
CP0406963
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| Compound Name |
2-[3-[(3R,9S,12S,15S,18S,21S,24R,27S,30S)-15-(aminomethyl)-9,24-dibenzyl-27-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-12-methyl-2,8,11,14,17,20,23,26,29-nonaoxo-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]propyl]guanidine
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| Structure |
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| Formula |
C57H72N16O9
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| Molecular Weight |
1125.306
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C57H72N16O9/c1-33-48(74)70-44(26-35-15-6-3-7-16-35)55(81)73-24-12-21-47(73)56(82)72-23-11-20-46(72)54(80)69-43(28-37-31-61-32-64-37)52(78)67-41(25-34-13-4-2-5-14-34)50(76)66-40(19-10-22-62-57(59)60)49(75)68-42(51(77)71-45(29-58)53(79)65-33)27-36-30-63-39-18-9-8-17-38(36)39/h2-9,13-18,30-33,40-47,63H,10-12,19-29,58H2,1H3,(H,61,64)(H,65,79)(H,66,76)(H,67,78)(H,68,75)(H,69,80)(H,70,74)(H,71,77)(H4,59,60,62)/t33-,40-,41+,42-,43-,44-,45-,46-,47+/m0/s1
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| InChIKey |
QKYQDOVWDSQOGH-BESZUINWSA-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