General Information of the Compound
| Compound ID |
CP0962540
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-5-[[(1R)-2-[[(1S)-1-[(2S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-benzyl-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methylsulfanyl-propyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-(hexadecanoylamino)-5-oxo-pentanoic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C79H128N18O16S2
|
||||||||||||||||||
| Molecular Weight |
1650.137
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C)C(=O)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C79H128N18O16S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-33-64(99)86-55(78(112)113)34-35-65(100)87-60(47-114)72(106)89-54(36-41-115-6)75(109)96-39-25-31-62(96)73(107)91-56(42-49(2)3)69(103)90-57(44-52-45-83-48-85-52)70(104)93-59(46-98)71(105)88-53(29-23-37-84-79(81)82)68(102)94-66(50(4)5)77(111)97-40-26-32-63(97)74(108)92-58(43-51-27-20-19-21-28-51)76(110)95-38-24-30-61(95)67(80)101/h19-21,27-28,45,48-50,53-63,66,98,114H,7-18,22-26,29-44,46-47H2,1-6H3,(H2,80,101)(H,83,85)(H,86,99)(H,87,100)(H,88,105)(H,89,106)(H,90,103)(H,91,107)(H,92,108)(H,93,104)(H,94,102)(H,112,113)(H4,81,82,84)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,66-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DTXGMUGHXAGIJV-AJXWOIMWSA-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 | |||||||||||||||||||
| 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: PT06297, Apelin receptor
Protein ID: PT05078, Apelin receptor