Compound information
- Natural Products
- ZC1383613
- Molecular Formula
- C17H16F2N4O
- Molecular Weight
- 330.129217572 g/mol
- Structure
-
- IUPAC Name
- 1-[(2,3-difluorophenyl)methyl]-3-[(1-methylindazol-3-yl)methyl]urea
- InChI
- InChI=1S/C17H16F2N4O/c1-23-15-8-3-2-6-12(15)14(22-23)10-21-17(24)20-9-11-5-4-7-13(18)16(11)19/h2-8H,9-10H2,1H3,(H2,20,21,24)
- InChI Key
- LRWUVRDHWRHMAF-UHFFFAOYSA-N
- SMILES
- Cn1nc(CNC(=O)NCc2cccc(F)c2F)c2ccccc21
- Source
- ZINC001233891054
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.95 Å2 | LogP | 2.479 |
| LogS | -3.338 | LogD | 3.353 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.937 |
| HIA | 0.963 | F20 % | 0.905 |
| F30 % | 0.145 | Caco-2 | -4.905 |
| MDCK | -5.387 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.159 | PPB | 92.241 |
| VD | 1.001 | Fu | 1.233 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.839 |
| CYP2A6 substrate | 0.561 | CYP2B6 substrate | 0.663 |
| CYP2C19 inhibitor | 0.954 | CYP2C19 substrate | 0.848 |
| CYP2C8 substrate | 0.852 | CYP2C9 inhibitor | 0.957 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.106 |
| CYP2D6 substrate | 0.959 | CYP2E1 substrate | 0.348 |
| CYP3A4 inhibitor | 0.6 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.421 | CL | 4.424 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.122 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.648 | Rat Oral Acute Toxicity | 0.064 |
| FDAMDD | 0.885 | Skin Sensitization | 0.228 |
| Carcinogenicity | 0.842 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.444 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.421 | IGC50 | 3.855 |
| LC50FM | 3.385 | LC50DM | -0.104 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.25 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.749 | NR-Aromatase | 0.047 |
| NR-ER | 0.252 | NR-ER-LBD | 0.283 |
| NR-PPAR-gamma | 0.308 | SR-ARE | 0.155 |
| SR-ATAD5 | 0.355 | SR-HSE | 0.038 |
| SR-MMP | 0.014 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.