Compound information
- Natural Products
- ZC427208
- Molecular Formula
- C16H21N5O2
- Molecular Weight
- 315.169524912 g/mol
- Structure
-
- IUPAC Name
- 2-methyl-N-[2-[(1-phenylpyrazol-4-yl)carbamoylamino]ethyl]propanamide
- InChI
- InChI=1S/C16H21N5O2/c1-12(2)15(22)17-8-9-18-16(23)20-13-10-19-21(11-13)14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3,(H,17,22)(H2,18,20,23)
- InChI Key
- KHWXYSJNRVZFNK-UHFFFAOYSA-N
- SMILES
- CC(C)C(=O)NCCNC(=O)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000072295093
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 88.05 Å2 | LogP | 1.248 |
| LogS | -3.053 | LogD | 1.963 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.284 | Pgp substrate | 0.018 |
| HIA | 0.966 | F20 % | 0.98 |
| F30 % | 0.755 | Caco-2 | -5.483 |
| MDCK | -5.7 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.08 | PPB | 76.592 |
| VD | 0.925 | Fu | 0.942 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.604 | CYP1A2 substrate | 0.66 |
| CYP2A6 substrate | 0.734 | CYP2B6 substrate | 0.716 |
| CYP2C19 inhibitor | 0.514 | CYP2C19 substrate | 0.83 |
| CYP2C8 substrate | 0.648 | CYP2C9 inhibitor | 0.6 |
| CYP2C9 substrate | 0.091 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.697 | CYP2E1 substrate | 0.372 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.908 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.75 | CL | 9.581 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.175 |
| Mutagenicity | 0.051 | Rat Oral Acute Toxicity | 0.028 |
| FDAMDD | 0.193 | Skin Sensitization | 0.216 |
| Carcinogenicity | 0.039 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.015 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.495 | IGC50 | 2.51 |
| LC50FM | 2.284 | LC50DM | 0.411 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.121 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.038 | NR-Aromatase | 0.028 |
| NR-ER | 0.454 | NR-ER-LBD | 0.248 |
| NR-PPAR-gamma | 0.334 | SR-ARE | 0.095 |
| SR-ATAD5 | 0.408 | SR-HSE | 0.059 |
| SR-MMP | 0.027 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.