Compound information
- Natural Products
- ZC554273
- Molecular Formula
- C19H23N5O4
- Molecular Weight
- 385.175004216 g/mol
- Structure
-
- IUPAC Name
- 4-(3-methoxy-4-methyl-benzoyl)-N-(6-methoxypyrimidin-4-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23N5O4/c1-13-4-5-14(10-15(13)27-2)18(25)23-6-8-24(9-7-23)19(26)22-16-11-17(28-3)21-12-20-16/h4-5,10-12H,6-9H2,1-3H3,(H,20,21,22,26)
- InChI Key
- YLEDAMWKURGTTH-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)N2CCN(C(=O)c3ccc(C)c(OC)c3)CC2)ncn1
- Source
- ZINC000273031429
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 96.89 Å2 | LogP | 1.834 |
| LogS | -3.18 | LogD | 1.773 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.861 | Pgp substrate | 0.969 |
| HIA | 0.961 | F20 % | 0.877 |
| F30 % | 0.427 | Caco-2 | -4.678 |
| MDCK | -5.275 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.138 | PPB | 94.232 |
| VD | 0.702 | Fu | 1.155 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.049 | CYP1A2 substrate | 0.68 |
| CYP2A6 substrate | 0.32 | CYP2B6 substrate | 0.675 |
| CYP2C19 inhibitor | 0.619 | CYP2C19 substrate | 0.865 |
| CYP2C8 substrate | 0.65 | CYP2C9 inhibitor | 0.023 |
| CYP2C9 substrate | 0.679 | CYP2D6 inhibitor | 0.093 |
| CYP2D6 substrate | 0.888 | CYP2E1 substrate | 0.812 |
| CYP3A4 inhibitor | 0.289 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.866 | CL | 2.655 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.127 | Hepatotoxicity | 0.837 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.314 |
| FDAMDD | 0.562 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.922 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.004 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.629 | IGC50 | 2.095 |
| LC50FM | -11.348 | LC50DM | -6.127 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.456 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.745 | NR-Aromatase | 0.028 |
| NR-ER | 0.571 | NR-ER-LBD | 0.282 |
| NR-PPAR-gamma | 0.166 | SR-ARE | 0.63 |
| SR-ATAD5 | 0.674 | SR-HSE | 0.074 |
| SR-MMP | 0.016 | SR-p53 | 0.089 |
Similar covalent drugs
No similar covalent drugs found for this compound.