Compound information
- Natural Products
- ZC3390758
- Molecular Formula
- C27H24N8O2
- Molecular Weight
- 492.202222008 g/mol
- Structure
-
- IUPAC Name
- 1-[2-methyl-5-[(1-phenylpyrazol-4-yl)carbamoylamino]phenyl]-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C27H24N8O2/c1-19-12-13-20(30-26(36)31-21-15-28-34(17-21)23-8-4-2-5-9-23)14-25(19)33-27(37)32-22-16-29-35(18-22)24-10-6-3-7-11-24/h2-18H,1H3,(H2,30,31,36)(H2,32,33,37)
- InChI Key
- GJGUNZYJDWLDBF-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)Nc2cnn(-c3ccccc3)c2)cc1NC(=O)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000062590102
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 37 | Ring Count | 5 |
| Heteroatom Count | 10 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 117.9 Å2 | LogP | 4.611 |
| LogS | -5.48 | LogD | 3.872 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.174 | Pgp substrate | 0.034 |
| HIA | 0.959 | F20 % | 0.971 |
| F30 % | 0.211 | Caco-2 | -5.4 |
| MDCK | -5.606 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 99.35 |
| VD | 1.091 | Fu | 2.845 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.955 | CYP1A2 substrate | 0.673 |
| CYP2A6 substrate | 0.241 | CYP2B6 substrate | 0.566 |
| CYP2C19 inhibitor | 0.903 | CYP2C19 substrate | 0.73 |
| CYP2C8 substrate | 0.871 | CYP2C9 inhibitor | 0.81 |
| CYP2C9 substrate | 0.86 | CYP2D6 inhibitor | 0.754 |
| CYP2D6 substrate | 0.901 | CYP2E1 substrate | 0.178 |
| CYP3A4 inhibitor | 0.502 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.395 | CL | 4.807 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.329 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.711 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.611 | Skin Sensitization | 0.965 |
| Carcinogenicity | 0.068 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.267 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.425 | IGC50 | 3.497 |
| LC50FM | -3.246 | LC50DM | -0.03 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.595 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.893 | NR-Aromatase | 0.035 |
| NR-ER | 0.883 | NR-ER-LBD | 0.572 |
| NR-PPAR-gamma | 0.599 | SR-ARE | 0.939 |
| SR-ATAD5 | 0.741 | SR-HSE | 0.033 |
| SR-MMP | 0.96 | SR-p53 | 0.838 |
Similar covalent drugs
No similar covalent drugs found for this compound.