General Information of the Compound
| Compound ID |
CP0389145
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[(2S,5S,8S,11R,14S)-8-(1-benzothiophen-3-ylmethyl)-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-1,7-dimethyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylurea
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C47H56N10O7S
|
||||||||||||||||||
| Molecular Weight |
905.095
|
||||||||||||||||||
| Canonical SMILES |
CN1[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N(C)[C@@H](Cc2csc3ccccc23)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C47H56N10O7S/c1-56-38(13-8-22-52-47(50)64)42(60)55-37(25-29-15-18-30-9-3-4-10-31(30)23-29)45(63)57(2)39(26-32-27-65-40-14-6-5-11-34(32)40)43(61)54-36(24-28-16-19-33(58)20-17-28)41(59)53-35(44(56)62)12-7-21-51-46(48)49/h3-6,9-11,14-20,23,27,35-39,58H,7-8,12-13,21-22,24-26H2,1-2H3,(H,53,59)(H,54,61)(H,55,60)(H4,48,49,51)(H3,50,52,64)/t35-,36+,37-,38-,39-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JDUAHZJGIMRSCV-LIWUZWDESA-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