General Information of the Compound
| Compound ID |
CP0875165
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N1,N19-bis(2-(2-(2-(2-(4-(3-(6-chloro-2-guanidinoquinazolin-4-yl)phenyl)piperazin-1-yl)ethoxy)ethoxy)ethoxy)ethyl)-4,7,10,13,16-pentaoxanonadecane-1,19-diamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C68H96Cl2N16O13
|
||||||||||||||||||
| Molecular Weight |
1416.521
|
||||||||||||||||||
| Canonical SMILES |
N=C(N)Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCN4CCN(c5cccc(-c6nc(NC(=N)N)nc7ccc(Cl)cc67)c5)CC4)CC3)c2)c2cc(Cl)ccc2n1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C68H96Cl2N16O13/c69-53-7-9-59-57(49-53)63(79-67(77-59)81-65(71)72)51-3-1-5-55(47-51)85-19-15-83(16-20-85)23-29-93-35-41-97-39-33-91-27-13-75-61(87)11-25-89-31-37-95-43-45-99-46-44-96-38-32-90-26-12-62(88)76-14-28-92-34-40-98-42-36-94-30-24-84-17-21-86(22-18-84)56-6-2-4-52(48-56)64-58-50-54(70)8-10-60(58)78-68(80-64)82-66(73)74/h1-10,47-50H,11-46H2,(H,75,87)(H,76,88)(H4,71,72,77,79,81)(H4,73,74,78,80,82)
Show/Hide
|
||||||||||||||||||
| InChIKey |
XSXGLPWIFIVMPW-UHFFFAOYSA-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: PT03762, Sodium/hydrogen exchanger 3
Protein ID: PT04309, Sodium/hydrogen exchanger 3