General Information of the Compound
| Compound ID |
CP0371828
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-[(3S)-3-amino-3-formamidopropanoic acid]-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]acetamido}-3-(1H-indol-3-yl)-N-methylpropanamido]hexanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid
Show/Hide
|
||||||||||||||||||
| Synonyms |
(3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-[(3S)-3-amino-3-formamidopropanoic acid]-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]acetamido}-3-(1H-indol-3-yl)-N-methylpropanamido]hexanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid
Asp-Tyr-D-Phe-Gly-Trp-NMeNle-Asp-Phe-NH2
BDBM21146
CHEMBL407057
SNF-9007
Snf-9007
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C55H66N10O13
|
||||||||||||||||||
| Molecular Weight |
1075.19
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C55H66N10O13/c1-3-4-19-45(54(77)64-43(29-48(70)71)53(76)61-40(49(57)72)24-32-13-7-5-8-14-32)65(2)55(78)44(27-35-30-58-39-18-12-11-17-37(35)39)60-46(67)31-59-51(74)41(25-33-15-9-6-10-16-33)63-52(75)42(26-34-20-22-36(66)23-21-34)62-50(73)38(56)28-47(68)69/h5-18,20-23,30,38,40-45,58,66H,3-4,19,24-29,31,56H2,1-2H3,(H2,57,72)(H,59,74)(H,60,67)(H,61,76)(H,62,73)(H,63,75)(H,64,77)(H,68,69)(H,70,71)/t38-,40-,41+,42-,43-,44-,45-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
IJHCWGDIGBABKC-GDHOWUIUSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor
Protein ID: PT01549, Mu-type opioid receptor
Clinical Information about the Compound