Compound information
- Natural Products
- ZC1421783
- Molecular Formula
- C15H14Cl2N4O3
- Molecular Weight
- 368.044295668 g/mol
- Structure
-
- IUPAC Name
- 2-(4,5-dichloro-6-oxo-pyridazin-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
- InChI
- InChI=1S/C15H14Cl2N4O3/c1-8-3-4-10(5-9(8)2)19-15(24)20-12(22)7-21-14(23)13(17)11(16)6-18-21/h3-6H,7H2,1-2H3,(H2,19,20,22,24)
- InChI Key
- MABZNMWHPQAFNU-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1C
- Source
- ZINC000014135764
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 93.09 Å2 | LogP | 2.822 |
| LogS | -4.166 | LogD | 2.635 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.987 | Pgp substrate | 0.237 |
| HIA | 0.974 | F20 % | 0.993 |
| F30 % | 0.978 | Caco-2 | -5.761 |
| MDCK | -4.444 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.965 | PPB | 97.119 |
| VD | 0.501 | Fu | 1.61 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.953 | CYP1A2 substrate | 0.798 |
| CYP2A6 substrate | 0.803 | CYP2B6 substrate | 0.73 |
| CYP2C19 inhibitor | 0.459 | CYP2C19 substrate | 0.869 |
| CYP2C8 substrate | 0.904 | CYP2C9 inhibitor | 0.586 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.856 | CYP2E1 substrate | 0.441 |
| CYP3A4 inhibitor | 0.276 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.592 | CL | 2.738 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.542 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.062 |
| FDAMDD | 0.076 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.092 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.544 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.833 | IGC50 | 2.508 |
| LC50FM | 4.104 | LC50DM | 5.01 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.312 | NR-AR-LBD | 0.297 |
| NR-AhR | 0.663 | NR-Aromatase | 0.019 |
| NR-ER | 0.231 | NR-ER-LBD | 0.289 |
| NR-PPAR-gamma | 0.475 | SR-ARE | 0.457 |
| SR-ATAD5 | 0.407 | SR-HSE | 0.031 |
| SR-MMP | 0.016 | SR-p53 | 0.31 |
Similar covalent drugs
No similar covalent drugs found for this compound.