General Information of the Compound
| Compound ID |
CP0372195
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(3-aminophenyl)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 |
C79H121N27O18
|
||||||||||||||||||
| Molecular Weight |
1737.008
|
||||||||||||||||||
| 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)c1cccc(N)c1)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/C79H121N27O18/c1-39(2)30-55(100-71(119)57(33-44-19-23-49(109)24-20-44)102-72(120)58(35-47-37-90-38-94-47)103-68(116)50(14-9-27-91-77(84)85)95-65(113)45-12-8-13-46(80)34-45)70(118)104-59(36-61(82)111)73(121)101-56(31-40(3)4)74(122)105-62(41(5)6)75(123)106-63(42(7)107)76(124)98-52(16-11-29-93-79(88)89)66(114)97-53(25-26-60(81)110)69(117)96-51(15-10-28-92-78(86)87)67(115)99-54(64(83)112)32-43-17-21-48(108)22-18-43/h8,12-13,17-24,34,37-42,50-59,62-63,107-109H,9-11,14-16,25-33,35-36,80H2,1-7H3,(H2,81,110)(H2,82,111)(H2,83,112)(H,90,94)(H,95,113)(H,96,117)(H,97,114)(H,98,124)(H,99,115)(H,100,119)(H,101,121)(H,102,120)(H,103,116)(H,104,118)(H,105,122)(H,106,123)(H4,84,85,91)(H4,86,87,92)(H4,88,89,93)/t42-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,62+,63+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DLWYUPDEKJPZJI-DVERMALCSA-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