Compound information
- Natural Products
- ZC912681
- Molecular Formula
- C17H22N6O3
- Molecular Weight
- 358.175338564 g/mol
- Structure
-
- IUPAC Name
- 1-allyl-3-[4-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]phenyl]urea
- InChI
- InChI=1S/C17H22N6O3/c1-3-8-18-16(24)20-13-4-6-14(7-5-13)21-17(25)22-15-11-19-23(12-15)9-10-26-2/h3-7,11-12H,1,8-10H2,2H3,(H2,18,20,24)(H2,21,22,25)
- InChI Key
- AXYKUALJZVOMTE-UHFFFAOYSA-N
- SMILES
- C=CCNC(=O)Nc1ccc(NC(=O)Nc2cnn(CCOC)c2)cc1
- Source
- ZINC000058159928
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 109.31 Å2 | LogP | 1.48 |
| LogS | -3.424 | LogD | 2.092 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.993 | Pgp substrate | 0.12 |
| HIA | 0.946 | F20 % | 0.927 |
| F30 % | 0.168 | Caco-2 | -5.094 |
| MDCK | -5.485 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.375 | PPB | 40.564 |
| VD | 1.442 | Fu | 0.753 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.692 | CYP1A2 substrate | 0.71 |
| CYP2A6 substrate | 0.524 | CYP2B6 substrate | 0.487 |
| CYP2C19 inhibitor | 0.53 | CYP2C19 substrate | 0.884 |
| CYP2C8 substrate | 0.853 | CYP2C9 inhibitor | 0.502 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.708 |
| CYP3A4 inhibitor | 0.038 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.779 | CL | 11.284 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.638 |
| Mutagenicity | 0.104 | Rat Oral Acute Toxicity | 0.122 |
| FDAMDD | 0.757 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.163 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.831 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.39 | IGC50 | 2.709 |
| LC50FM | 2.358 | LC50DM | -2.182 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.222 | NR-AR-LBD | 0.224 |
| NR-AhR | 0.361 | NR-Aromatase | 0.02 |
| NR-ER | 0.484 | NR-ER-LBD | 0.281 |
| NR-PPAR-gamma | 0.248 | SR-ARE | 0.801 |
| SR-ATAD5 | 0.507 | SR-HSE | 0.028 |
| SR-MMP | 0.204 | SR-p53 | 0.276 |
Similar covalent drugs
No similar covalent drugs found for this compound.