General Information of the Compound
| Compound ID |
CP0957086
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)piperidine-2-carboxamido)-3-phenylpropanoic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C52H82N14O11
|
||||||||||||||||||
| Molecular Weight |
1079.315
|
||||||||||||||||||
| 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)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C52H82N14O11/c1-6-7-17-34(53)49(74)65-23-14-20-41(65)47(72)61-36(24-30(2)3)44(69)60-37(26-33-27-56-29-58-33)45(70)63-39(28-67)46(71)59-35(18-13-21-57-52(54)55)43(68)64-42(31(4)5)50(75)66-22-12-11-19-40(66)48(73)62-38(51(76)77)25-32-15-9-8-10-16-32/h8-10,15-16,27,29-31,34-42,67H,6-7,11-14,17-26,28,53H2,1-5H3,(H,56,58)(H,59,71)(H,60,69)(H,61,72)(H,62,73)(H,63,70)(H,64,68)(H,76,77)(H4,54,55,57)/t34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RYJXTFIHGPNVHZ-UTALAWHWSA-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