General Information of the Compound
| Compound ID |
CP0431335
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[3-[(3S,6S,9S,12R,15S)-6-[3-(diaminomethylideneamino)propyl]-7,12-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-9-yl]propyl]guanidine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C34H49N11O5
|
||||||||||||||||||
| Molecular Weight |
691.838
|
||||||||||||||||||
| Canonical SMILES |
C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@H](CCCNC(N)=N)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C34H49N11O5/c1-20-28(46)42-24(10-5-15-39-33(35)36)31(49)44(2)26(11-6-16-40-34(37)38)29(47)43-25(32(50)45-17-7-12-27(45)30(48)41-20)19-21-13-14-22-8-3-4-9-23(22)18-21/h3-4,8-9,13-14,18,20,24-27H,5-7,10-12,15-17,19H2,1-2H3,(H,41,48)(H,42,46)(H,43,47)(H4,35,36,39)(H4,37,38,40)/t20-,24+,25+,26+,27+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
FQASEFAOSILIFE-JNRZVTKQSA-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 | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| 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: PT04108, Atypical chemokine receptor 3
Protein ID: PT02059, C-X-C chemokine receptor type 4