General Information of the Compound
| Compound ID |
CP0853466
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-{N-[N-(6-{[(4R)-4-Diphenylacetylamino-4-(4-hydroxybenzylaminocarbonyl)butyl]amino-(amino)methylene-aminocarbonyl}aminohexyl)-4-amino-4-oxo-butanoyl]-2-aminoethyl}-N-(N-{N-[6-({(4S)-5-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethylamino]-5-oxo-4-[2-(1-{2-oxo-2-[4-(6-oxo-6,11-dihydro-5H-dibenzo[b,e]azepin-11-yl)piperazin-1-yl]ethyl}cyclopentyl)acetamido]pentyl}-amino-(amino)methylene-aminocarbonyl)aminohexyl]-aminocarbonylpropanoyl}-2-aminoethyl)ethane-1,2-diamine tetra(hydrotrifluoroacetate)
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C106H139F3N24O17
|
||||||||||||||||||
| Molecular Weight |
2078.423
|
||||||||||||||||||
| Canonical SMILES |
NCCN(CCNC(=O)CCC(=O)NCCCCCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O)CCNC(=O)CCC(=O)NCCCCCCNC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C104H138N24O15.C2HF3O2/c105-53-63-123(65-61-111-89(133)50-48-87(131)109-55-24-2-4-26-57-116-101(141)122-99(107)114-59-28-42-85(96(138)117-73-74-43-45-79(129)46-44-74)120-97(139)92(75-29-9-5-10-30-75)76-31-11-6-12-32-76)64-60-110-88(132)49-47-86(130)108-54-23-1-3-25-56-115-100(140)121-98(106)113-58-27-41-84(95(137)112-62-66-126-102(142)127(77-33-13-7-14-34-77)128(103(126)143)78-35-15-8-16-36-78)118-90(134)71-104(51-21-22-52-104)72-91(135)124-67-69-125(70-68-124)93-80-37-17-18-38-81(80)94(136)119-83-40-20-19-39-82(83)93;3-2(4,5)1(6)7/h5-20,29-40,43-46,84-85,92-93,129H,1-4,21-28,41-42,47-73,105H2,(H,108,130)(H,109,131)(H,110,132)(H,111,133)(H,112,137)(H,117,138)(H,118,134)(H,119,136)(H,120,139)(H4,106,113,115,121,140)(H4,107,114,116,122,141);(H,6,7)/t84-,85+,93?;/m0./s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VUNSOCGMBRUSCG-FRMZLZDCSA-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: PT02259, Neuropeptide Y receptor type 1
Protein ID: PT01611, Neuropeptide Y receptor type 2
Protein ID: PT01909, Neuropeptide Y receptor type 4
Protein ID: PT01795, Neuropeptide Y receptor type 5