General Information of the Compound
| Compound ID |
CP0511970
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-3-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-[[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C41H50N8O8
|
||||||||||||||||||
| Molecular Weight |
782.899
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C41H50N8O8/c1-24-15-17-27(18-16-24)20-33(37(42)53)47-40(56)35(22-36(51)52)48-38(54)32(14-8-9-19-43-41(57)49-30-12-6-4-10-25(30)2)46-39(55)34(45-26(3)50)21-28-23-44-31-13-7-5-11-29(28)31/h4-7,10-13,15-18,23,32-35,44H,8-9,14,19-22H2,1-3H3,(H2,42,53)(H,45,50)(H,46,55)(H,47,56)(H,48,54)(H,51,52)(H2,43,49,57)/t32?,33-,34+,35+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XRBLIXGNWKRKTC-NZTROBLZSA-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: PT00958, Cholecystokinin receptor type A
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor