Compound information
- Natural Products
- ZC1421991
- Molecular Formula
- C19H22N4O4
- Molecular Weight
- 370.164105184 g/mol
- Structure
-
- IUPAC Name
- N-(4-acetamidophenyl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide
- InChI
- InChI=1S/C19H22N4O4/c1-13(24)21-14-3-5-15(6-4-14)22-18(25)11-12-20-19(26)23-16-7-9-17(27-2)10-8-16/h3-10H,11-12H2,1-2H3,(H,21,24)(H,22,25)(H2,20,23,26)
- InChI Key
- YRZDADNINHHCOU-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)NCCC(=O)Nc2ccc(NC(C)=O)cc2)cc1
- Source
- ZINC000014104055
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 108.56 Å2 | LogP | 1.639 |
| LogS | -4.045 | LogD | 2.151 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.285 | Pgp substrate | 0.8 |
| HIA | 0.832 | F20 % | 0.781 |
| F30 % | 0.083 | Caco-2 | -5.569 |
| MDCK | -5.984 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.56 | PPB | 65.835 |
| VD | 0.735 | Fu | 1.5 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.033 | CYP1A2 substrate | 0.61 |
| CYP2A6 substrate | 0.503 | CYP2B6 substrate | 0.34 |
| CYP2C19 inhibitor | 0.756 | CYP2C19 substrate | 0.81 |
| CYP2C8 substrate | 0.907 | CYP2C9 inhibitor | 0.429 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.095 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.405 |
| CYP3A4 inhibitor | 0.199 | CYP3A4 substrate | 0.916 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.383 | CL | 7.528 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.918 |
| Mutagenicity | 0.051 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.725 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.435 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.285 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.572 | IGC50 | 2.922 |
| LC50FM | -2.567 | LC50DM | 0.168 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.46 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.429 | NR-Aromatase | 0.028 |
| NR-ER | 0.737 | NR-ER-LBD | 0.393 |
| NR-PPAR-gamma | 0.377 | SR-ARE | 0.703 |
| SR-ATAD5 | 0.672 | SR-HSE | 0.043 |
| SR-MMP | 0.196 | SR-p53 | 0.763 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.