General Information of the Compound
| Compound ID |
CP0378891
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)-4,10,13-trimethyl-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C57H77N15O9
|
||||||||||||||||||
| Molecular Weight |
1116.339
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C57H77N15O9/c1-6-7-18-43(66-34(2)73)51(76)69-45-30-49(74)62-24-13-12-20-42(50(58)75)67-53(78)47(28-38-31-64-41-19-11-10-17-40(38)41)70(3)54(79)44(21-14-25-63-57(59)60)68-52(77)46(27-35-22-23-36-15-8-9-16-37(36)26-35)71(4)56(81)48(72(5)55(45)80)29-39-32-61-33-65-39/h8-11,15-17,19,22-23,26,31-33,42-48,64H,6-7,12-14,18,20-21,24-25,27-30H2,1-5H3,(H2,58,75)(H,61,65)(H,62,74)(H,66,73)(H,67,78)(H,68,77)(H,69,76)(H4,59,60,63)/t42-,43+,44-,45-,46+,47-,48-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WPTWHZNTLXWKHC-HAGGNINDSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
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