General Information of the Compound
| Compound ID |
CP0408447
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-acetamido-3-(1-benzothiophen-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C41H45IN8O5S
|
||||||||||||||||||
| Molecular Weight |
888.833
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C41H45IN8O5S/c1-24(51)47-35(22-29-23-56-36-11-5-4-9-31(29)36)40(55)48-32(10-6-18-46-41(44)45)38(53)50-34(20-25-13-16-30(42)17-14-25)39(54)49-33(37(43)52)21-26-12-15-27-7-2-3-8-28(27)19-26/h2-5,7-9,11-17,19,23,32-35H,6,10,18,20-22H2,1H3,(H2,43,52)(H,47,51)(H,48,55)(H,49,54)(H,50,53)(H4,44,45,46)/t32-,33-,34+,35-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PBPXEAHPKCTEAW-KMSCUOMXSA-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: PT01440, Melanocyte-stimulating hormone receptor