Compound information
- Natural Products
- ZC704914
- Molecular Formula
- C20H18N4O3
- Molecular Weight
- 362.137890436 g/mol
- Structure
-
- IUPAC Name
- N-[(3-methyl-4-oxo-phthalazin-1-yl)methyl]-4-(prop-2-enoylamino)benzamide
- InChI
- InChI=1S/C20H18N4O3/c1-3-18(25)22-14-10-8-13(9-11-14)19(26)21-12-17-15-6-4-5-7-16(15)20(27)24(2)23-17/h3-11H,1,12H2,2H3,(H,21,26)(H,22,25)
- InChI Key
- IMHVNLFRFUWDEW-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(=O)NCc2nn(C)c(=O)c3ccccc23)cc1
- Source
- ZINC002325888904
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 93.09 Å2 | LogP | 1.958 |
| LogS | -4.122 | LogD | 2.077 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.652 |
| HIA | 0.965 | F20 % | 0.976 |
| F30 % | 0.819 | Caco-2 | -4.819 |
| MDCK | -5.13 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.479 | PPB | 90.879 |
| VD | 0.497 | Fu | 1.195 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.066 | CYP1A2 substrate | 0.76 |
| CYP2A6 substrate | 0.694 | CYP2B6 substrate | 0.653 |
| CYP2C19 inhibitor | 0.077 | CYP2C19 substrate | 0.73 |
| CYP2C8 substrate | 0.767 | CYP2C9 inhibitor | 0.084 |
| CYP2C9 substrate | 0.14 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.84 | CYP2E1 substrate | 0.319 |
| CYP3A4 inhibitor | 0.088 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.448 | CL | 2.271 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.631 |
| Mutagenicity | 0.094 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.513 | Skin Sensitization | 0.948 |
| Carcinogenicity | 0.398 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.059 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.311 | IGC50 | 3.787 |
| LC50FM | 3.63 | LC50DM | -1.011 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.148 | NR-AR-LBD | 0.373 |
| NR-AhR | 0.556 | NR-Aromatase | 0.046 |
| NR-ER | 0.676 | NR-ER-LBD | 0.427 |
| NR-PPAR-gamma | 0.832 | SR-ARE | 0.852 |
| SR-ATAD5 | 0.76 | SR-HSE | 0.305 |
| SR-MMP | 0.118 | SR-p53 | 0.791 |
Similar covalent drugs
No similar covalent drugs found for this compound.