General Information of the Compound
| Compound ID |
CP0966760
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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-(naphthalen-1-yl)propanoic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C55H82N14O11
|
||||||||||||||||||
| Molecular Weight |
1115.348
|
||||||||||||||||||
| 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](Cc1cccc2ccccc12)C(=O)O)C(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C55H82N14O11/c1-6-7-18-37(56)52(77)68-23-12-20-43(68)50(75)64-39(25-31(2)3)47(72)63-40(27-35-28-59-30-61-35)48(73)66-42(29-70)49(74)62-38(19-11-22-60-55(57)58)46(71)67-45(32(4)5)53(78)69-24-13-21-44(69)51(76)65-41(54(79)80)26-34-16-10-15-33-14-8-9-17-36(33)34/h8-10,14-17,28,30-32,37-45,70H,6-7,11-13,18-27,29,56H2,1-5H3,(H,59,61)(H,62,74)(H,63,72)(H,64,75)(H,65,76)(H,66,73)(H,67,71)(H,79,80)(H4,57,58,60)/t37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SOSPIBYIUNQMKF-NVAZTIMOSA-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