General Information of the Compound
| Compound ID |
CP0389144
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[(2S,5S,8S,11R,14S)-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-1,7-dimethyl-8-(naphthalen-1-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylurea
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C49H58N10O7
|
||||||||||||||||||
| Molecular Weight |
899.066
|
||||||||||||||||||
| Canonical SMILES |
CN1[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N(C)[C@@H](Cc2cccc3ccccc23)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C49H58N10O7/c1-58-41(17-9-25-54-49(52)66)44(62)57-40(28-31-18-21-32-10-3-4-12-34(32)26-31)47(65)59(2)42(29-35-14-7-13-33-11-5-6-15-37(33)35)45(63)56-39(27-30-19-22-36(60)23-20-30)43(61)55-38(46(58)64)16-8-24-53-48(50)51/h3-7,10-15,18-23,26,38-42,60H,8-9,16-17,24-25,27-29H2,1-2H3,(H,55,61)(H,56,63)(H,57,62)(H4,50,51,53)(H3,52,54,66)/t38-,39+,40-,41-,42-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KNNZNIYGBLJIFV-GDLMWWPGSA-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