General Information of the Compound
| Compound ID |
CP0464795
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(4-amino-2-chlorophenyl)formamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-methylbutanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]pentanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C79H120ClN27O18
|
||||||||||||||||||
| Molecular Weight |
1771.453
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(N)cc1Cl)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C79H120ClN27O18/c1-38(2)29-55(101-71(120)57(32-43-16-21-47(110)22-17-43)103-72(121)58(34-45-36-91-37-95-45)104-68(117)50(11-8-26-92-77(85)86)96-65(114)48-23-18-44(81)33-49(48)80)70(119)105-59(35-61(83)112)73(122)102-56(30-39(3)4)74(123)106-62(40(5)6)75(124)107-63(41(7)108)76(125)99-52(13-10-28-94-79(89)90)66(115)98-53(24-25-60(82)111)69(118)97-51(12-9-27-93-78(87)88)67(116)100-54(64(84)113)31-42-14-19-46(109)20-15-42/h14-23,33,36-41,50-59,62-63,108-110H,8-13,24-32,34-35,81H2,1-7H3,(H2,82,111)(H2,83,112)(H2,84,113)(H,91,95)(H,96,114)(H,97,118)(H,98,115)(H,99,125)(H,100,116)(H,101,120)(H,102,122)(H,103,121)(H,104,117)(H,105,119)(H,106,123)(H,107,124)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t41-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,62+,63+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PEYQPRCBINGTPU-JVUCNSHFSA-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: PT01795, Neuropeptide Y receptor type 5