Compound information
- Natural Products
- ZC437955
- Molecular Formula
- C15H19N5O2
- Molecular Weight
- 301.153874848 g/mol
- Structure
-
- IUPAC Name
- N-methyl-3-[methyl-[(1-phenylpyrazol-4-yl)carbamoyl]amino]propanamide
- InChI
- InChI=1S/C15H19N5O2/c1-16-14(21)8-9-19(2)15(22)18-12-10-17-20(11-12)13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H,16,21)(H,18,22)
- InChI Key
- CKUKYTSKVDYDBJ-UHFFFAOYSA-N
- SMILES
- CNC(=O)CCN(C)C(=O)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000095401066
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 79.26 Å2 | LogP | 0.698 |
| LogS | -1.699 | LogD | 1.234 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.063 | Pgp substrate | 0.328 |
| HIA | 0.91 | F20 % | 0.985 |
| F30 % | 0.582 | Caco-2 | -5.222 |
| MDCK | -5.908 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 71.632 |
| VD | 0.481 | Fu | 0.588 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.506 | CYP1A2 substrate | 0.674 |
| CYP2A6 substrate | 0.657 | CYP2B6 substrate | 0.742 |
| CYP2C19 inhibitor | 0.099 | CYP2C19 substrate | 0.798 |
| CYP2C8 substrate | 0.784 | CYP2C9 inhibitor | 0.037 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.948 | CYP2E1 substrate | 0.5 |
| CYP3A4 inhibitor | 0.085 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.823 | CL | 8.343 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.358 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.339 | Skin Sensitization | 0.971 |
| Carcinogenicity | 0.206 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.021 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.16 | IGC50 | 2.055 |
| LC50FM | -0.219 | LC50DM | -3.893 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.128 | NR-AR-LBD | 0.205 |
| NR-AhR | 0.516 | NR-Aromatase | 0.026 |
| NR-ER | 0.567 | NR-ER-LBD | 0.252 |
| NR-PPAR-gamma | 0.317 | SR-ARE | 0.103 |
| SR-ATAD5 | 0.622 | SR-HSE | 0.074 |
| SR-MMP | 0.051 | SR-p53 | 0.046 |
Similar covalent drugs
No similar covalent drugs found for this compound.