Compound information
- Natural Products
- ZC2768066
- Molecular Formula
- C24H28N6O2
- Molecular Weight
- 432.227374136 g/mol
- Structure
-
- IUPAC Name
- 4-ethyl-N-[7-methoxy-4-(3-vinylanilino)quinazolin-6-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C24H28N6O2/c1-4-17-7-6-8-18(13-17)27-23-19-14-21(22(32-3)15-20(19)25-16-26-23)28-24(31)30-11-9-29(5-2)10-12-30/h4,6-8,13-16H,1,5,9-12H2,2-3H3,(H,28,31)(H,25,26,27)
- InChI Key
- NPLQWEKAWIRWDR-UHFFFAOYSA-N
- SMILES
- C=Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)N4CCN(CC)CC4)cc23)c1
- Source
- ZINC001083805003
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 82.62 Å2 | LogP | 3.867 |
| LogS | -3.905 | LogD | 3.594 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.966 | Pgp substrate | 0.989 |
| HIA | 0.964 | F20 % | 0.944 |
| F30 % | 0.863 | Caco-2 | -4.769 |
| MDCK | -5.603 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.469 | PPB | 88.304 |
| VD | 1.315 | Fu | 1.105 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.464 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.078 | CYP2C19 substrate | 0.808 |
| CYP2C8 substrate | 0.855 | CYP2C9 inhibitor | 0.088 |
| CYP2C9 substrate | 0.208 | CYP2D6 inhibitor | 0.411 |
| CYP2D6 substrate | 0.967 | CYP2E1 substrate | 0.411 |
| CYP3A4 inhibitor | 0.59 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.381 | CL | 6.969 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.734 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.224 |
| FDAMDD | 0.892 | Skin Sensitization | 0.703 |
| Carcinogenicity | 0.143 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.991 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.633 | IGC50 | 3.125 |
| LC50FM | -8.201 | LC50DM | -3.759 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.469 | NR-AR-LBD | 0.669 |
| NR-AhR | 0.908 | NR-Aromatase | 0.058 |
| NR-ER | 0.495 | NR-ER-LBD | 0.392 |
| NR-PPAR-gamma | 0.748 | SR-ARE | 0.933 |
| SR-ATAD5 | 0.822 | SR-HSE | 0.753 |
| SR-MMP | 0.511 | SR-p53 | 0.858 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.