Compound information
- Natural Products
- ZC3512331
- Molecular Formula
- C29H34F3N7O4
- Molecular Weight
- 601.262437228 g/mol
- Structure
-
- IUPAC Name
- tert-butyl N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamate
- InChI
- InChI=1S/C29H34F3N7O4/c1-18(40)38-11-13-39(14-12-38)21-9-10-23(24(16-21)42-5)36-26-33-17-22(29(30,31)32)25(37-26)34-19-7-6-8-20(15-19)35-27(41)43-28(2,3)4/h6-10,15-17H,11-14H2,1-5H3,(H,35,41)(H2,33,34,36,37)
- InChI Key
- UZVBZNDREYIDNE-UHFFFAOYSA-N
- SMILES
- COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2cccc(NC(=O)OC(C)(C)C)c2)n1
- Source
- ZINC000613824349
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 43 | Ring Count | 4 |
| Heteroatom Count | 14 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 9 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 120.95 Å2 | LogP | 4.861 |
| LogS | -4.702 | LogD | 3.951 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.998 | Pgp substrate | 0.144 |
| HIA | 0.626 | F20 % | 0.985 |
| F30 % | 0.851 | Caco-2 | -4.808 |
| MDCK | -5.062 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.019 | PPB | 87.063 |
| VD | 1.896 | Fu | 2.295 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.323 | CYP1A2 substrate | 0.579 |
| CYP2A6 substrate | 0.389 | CYP2B6 substrate | 0.587 |
| CYP2C19 inhibitor | 0.832 | CYP2C19 substrate | 0.878 |
| CYP2C8 substrate | 0.749 | CYP2C9 inhibitor | 0.701 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.986 |
| CYP2D6 substrate | 0.796 | CYP2E1 substrate | 0.301 |
| CYP3A4 inhibitor | 0.877 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.317 | CL | 5.857 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.365 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.101 | Rat Oral Acute Toxicity | 0.286 |
| FDAMDD | 0.862 | Skin Sensitization | 0.014 |
| Carcinogenicity | 0.879 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.99 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.02 | IGC50 | 3.128 |
| LC50FM | -6.687 | LC50DM | 0.489 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.728 | NR-AR-LBD | 0.294 |
| NR-AhR | 0.899 | NR-Aromatase | 0.27 |
| NR-ER | 0.7 | NR-ER-LBD | 0.735 |
| NR-PPAR-gamma | 0.79 | SR-ARE | 0.889 |
| SR-ATAD5 | 0.6 | SR-HSE | 0.832 |
| SR-MMP | 0.963 | SR-p53 | 0.917 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.