Compound information
- Natural Products
- ZC1905067
- Molecular Formula
- C19H19N5O2
- Molecular Weight
- 349.153874848 g/mol
- Structure
-
- IUPAC Name
- N-phenyl-3-[(1-phenylpyrazol-4-yl)carbamoylamino]propanamide
- InChI
- InChI=1S/C19H19N5O2/c25-18(22-15-7-3-1-4-8-15)11-12-20-19(26)23-16-13-21-24(14-16)17-9-5-2-6-10-17/h1-10,13-14H,11-12H2,(H,22,25)(H2,20,23,26)
- InChI Key
- XLVFNXUFCAOMQP-UHFFFAOYSA-N
- SMILES
- O=C(CCNC(=O)Nc1cnn(-c2ccccc2)c1)Nc1ccccc1
- Source
- ZINC000072295099
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| 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 | 2.249 |
| LogS | -3.554 | LogD | 2.959 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.688 | Pgp substrate | 0.059 |
| HIA | 0.963 | F20 % | 0.977 |
| F30 % | 0.53 | Caco-2 | -5.399 |
| MDCK | -5.914 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.159 | PPB | 92.654 |
| VD | 0.682 | Fu | 1.809 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.986 | CYP1A2 substrate | 0.713 |
| CYP2A6 substrate | 0.528 | CYP2B6 substrate | 0.58 |
| CYP2C19 inhibitor | 0.938 | CYP2C19 substrate | 0.785 |
| CYP2C8 substrate | 0.758 | CYP2C9 inhibitor | 0.931 |
| CYP2C9 substrate | 0.446 | CYP2D6 inhibitor | 0.794 |
| CYP2D6 substrate | 0.912 | CYP2E1 substrate | 0.439 |
| CYP3A4 inhibitor | 0.172 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.506 | CL | 7.143 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.195 | Hepatotoxicity | 0.858 |
| Mutagenicity | 0.42 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.295 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.032 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.137 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.167 | IGC50 | 3.277 |
| LC50FM | 2.478 | LC50DM | -0.035 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.278 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.813 | NR-Aromatase | 0.029 |
| NR-ER | 0.803 | NR-ER-LBD | 0.323 |
| NR-PPAR-gamma | 0.495 | SR-ARE | 0.598 |
| SR-ATAD5 | 0.613 | SR-HSE | 0.083 |
| SR-MMP | 0.273 | SR-p53 | 0.523 |
Similar covalent drugs
No similar covalent drugs found for this compound.