Compound information
- Natural Products
- ZC1224784
- Molecular Formula
- C17H19N3O3
- Molecular Weight
- 313.142641468 g/mol
- Structure
-
- IUPAC Name
- 3-[(4-methoxyphenyl)carbamoylamino]-N-phenyl-propanamide
- InChI
- InChI=1S/C17H19N3O3/c1-23-15-9-7-14(8-10-15)20-17(22)18-12-11-16(21)19-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,19,21)(H2,18,20,22)
- InChI Key
- PWGZJBKUXIWYMW-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)NCCC(=O)Nc2ccccc2)cc1
- Source
- ZINC000014104357
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 79.46 Å2 | LogP | 2.227 |
| LogS | -3.813 | LogD | 2.609 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.107 | Pgp substrate | 0.073 |
| HIA | 0.963 | F20 % | 0.984 |
| F30 % | 0.292 | Caco-2 | -5.259 |
| MDCK | -5.56 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.616 | PPB | 70.19 |
| VD | 0.71 | Fu | 1.703 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.966 | CYP1A2 substrate | 0.681 |
| CYP2A6 substrate | 0.582 | CYP2B6 substrate | 0.434 |
| CYP2C19 inhibitor | 0.953 | CYP2C19 substrate | 0.822 |
| CYP2C8 substrate | 0.824 | CYP2C9 inhibitor | 0.855 |
| CYP2C9 substrate | 0.967 | CYP2D6 inhibitor | 0.523 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.621 |
| CYP3A4 inhibitor | 0.271 | CYP3A4 substrate | 0.942 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.543 | CL | 10.052 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.036 | Hepatotoxicity | 0.761 |
| Mutagenicity | 0.188 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.338 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.09 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.131 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.38 | IGC50 | 3.099 |
| LC50FM | 3.412 | LC50DM | 3.125 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.249 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.827 | NR-Aromatase | 0.029 |
| NR-ER | 0.744 | NR-ER-LBD | 0.363 |
| NR-PPAR-gamma | 0.356 | SR-ARE | 0.439 |
| SR-ATAD5 | 0.563 | SR-HSE | 0.079 |
| SR-MMP | 0.13 | SR-p53 | 0.523 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.