General Information of the Compound
| Compound ID |
CP0944190
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-N-((S)-1-(1-(2-(4-(3-((6-(tert-Butylsulfonyl)-4-((4,5-dimethyl-1H-pyrazol-3-yl)amino)quinazolin-7-yl)oxy)propyl)piperazin-1-yl)-pyrimidine-5-carbonyl)piperidin-4-yl)-2-((S)-2-(4-(4-fluorobenzoyl)-thiazol-2-yl)pyrrolidin-1-yl)-2-oxoethyl)-2-(methylamino)-propanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C54H67FN14O7S2
|
||||||||||||||||||
| Molecular Weight |
1107.353
|
||||||||||||||||||
| Canonical SMILES |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C54H67FN14O7S2/c1-32-33(2)64-65-47(32)63-48-39-26-44(78(74,75)54(4,5)6)43(27-40(39)59-31-60-48)76-25-9-17-66-21-23-68(24-22-66)53-57-28-37(29-58-53)51(72)67-19-15-35(16-20-67)45(62-49(71)34(3)56-7)52(73)69-18-8-10-42(69)50-61-41(30-77-50)46(70)36-11-13-38(55)14-12-36/h11-14,26-31,34-35,42,45,56H,8-10,15-25H2,1-7H3,(H,62,71)(H2,59,60,63,64,65)/t34-,42-,45-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WHRWPFLLMDQARV-IWRLWGISSA-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