General Information of the Compound
| Compound ID |
CP0509575
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[(3R,9S,12S,15S,18S,21S,24R,27S,30S)-9,24-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-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-15-yl]acetamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C58H72N16O10
|
||||||||||||||||||
| Molecular Weight |
1153.316
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CC(N)=O)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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C58H72N16O10/c1-33-49(76)72-45(26-35-15-6-3-7-16-35)56(83)74-24-12-21-47(74)57(84)73-23-11-20-46(73)55(82)71-43(28-37-31-62-32-65-37)54(81)68-41(25-34-13-4-2-5-14-34)52(79)67-40(19-10-22-63-58(60)61)50(77)69-42(27-36-30-64-39-18-9-8-17-38(36)39)53(80)70-44(29-48(59)75)51(78)66-33/h2-9,13-18,30-33,40-47,64H,10-12,19-29H2,1H3,(H2,59,75)(H,62,65)(H,66,78)(H,67,79)(H,68,81)(H,69,77)(H,70,80)(H,71,82)(H,72,76)(H4,60,61,63)/t33-,40-,41+,42-,43-,44-,45-,46-,47+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
GCKALZNYTZTPLF-BESZUINWSA-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: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor