General Information of the Compound
| Compound ID |
CP0955247
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-2-((S)-1-((3S,6S,9S,12S,15S)-6-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-aminohexanoyl)pyrrolidin-2-yl)-12-(3-guanidinopropyl)-9-(hydroxymethyl)-3-isobutyl-15-isopropyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-3-(4-benzoylphenyl)propanoic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C58H84N14O12
|
||||||||||||||||||
| Molecular Weight |
1169.396
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)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](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O)C(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C58H84N14O12/c1-6-7-16-39(59)55(81)71-25-12-18-45(71)53(79)67-41(27-33(2)3)50(76)66-42(29-38-30-62-32-64-38)51(77)69-44(31-73)52(78)65-40(17-11-24-63-58(60)61)49(75)70-47(34(4)5)56(82)72-26-13-19-46(72)54(80)68-43(57(83)84)28-35-20-22-37(23-21-35)48(74)36-14-9-8-10-15-36/h8-10,14-15,20-23,30,32-34,39-47,73H,6-7,11-13,16-19,24-29,31,59H2,1-5H3,(H,62,64)(H,65,78)(H,66,76)(H,67,79)(H,68,80)(H,69,77)(H,70,75)(H,83,84)(H4,60,61,63)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PENHSEMWUAVJPD-CSYZDTNESA-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