General Information of the Compound
| Compound ID |
CP0960929
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-1-((S)-2-((S)-1-((S)-2-((S)-2-((S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-3-hydroxypropanamido)-5-guanidinopentanamido)-3-methylbutanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C39H58N12O9
|
||||||||||||||||||
| Molecular Weight |
838.968
|
||||||||||||||||||
| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C39H58N12O9/c1-22(2)31(49-33(54)26(11-6-14-44-39(41)42)46-34(55)28(20-52)48-32(53)25(40)18-24-19-43-21-45-24)37(58)50-15-7-12-29(50)35(56)47-27(17-23-9-4-3-5-10-23)36(57)51-16-8-13-30(51)38(59)60/h3-5,9-10,19,21-22,25-31,52H,6-8,11-18,20,40H2,1-2H3,(H,43,45)(H,46,55)(H,47,56)(H,48,53)(H,49,54)(H,59,60)(H4,41,42,44)/t25-,26-,27-,28-,29-,30-,31-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CLPNUAZARXELSV-XIJWKTHWSA-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