General Information of the Compound
| Compound ID |
CP0742521
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-((2-(2-(2-(2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)ethoxy)ethoxy)ethyl)carbamoyl)cyclobutane-1,2,3-tricarboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C33H37ClN6O10S
|
||||||||||||||||||
| Molecular Weight |
745.211
|
||||||||||||||||||
| Canonical SMILES |
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O)c1nnc(C)n1-2
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C33H37ClN6O10S/c1-15-16(2)51-30-22(15)27(18-4-6-19(34)7-5-18)37-20(28-39-38-17(3)40(28)30)14-21(41)35-8-10-49-12-13-50-11-9-36-29(42)23-24(31(43)44)26(33(47)48)25(23)32(45)46/h4-7,20,23-26H,8-14H2,1-3H3,(H,35,41)(H,36,42)(H,43,44)(H,45,46)(H,47,48)/t20-,23?,24?,25?,26?/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WVDIPPMCQKBWHV-NLMANCKPSA-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 | |||||||||||||||||||