Compound information
- Natural Products
- ZC1378217
- Molecular Formula
- C19H20N6O
- Molecular Weight
- 348.16985926 g/mol
- Structure
-
- IUPAC Name
- 1-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-[(1-methylindazol-3-yl)methyl]urea
- InChI
- InChI=1S/C19H20N6O/c1-13-17(25-10-6-5-9-18(25)22-13)12-21-19(26)20-11-15-14-7-3-4-8-16(14)24(2)23-15/h3-10H,11-12H2,1-2H3,(H2,20,21,26)
- InChI Key
- NWTBKTWPGBUNCX-UHFFFAOYSA-N
- SMILES
- Cc1nc2ccccn2c1CNC(=O)NCc1nn(C)c2ccccc12
- Source
- ZINC001312472917
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 76.25 Å2 | LogP | 1.781 |
| LogS | -3.245 | LogD | 2.695 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.982 | Pgp substrate | 0.661 |
| HIA | 0.964 | F20 % | 0.004 |
| F30 % | 0.07 | Caco-2 | -4.871 |
| MDCK | -5.768 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.537 | PPB | 89.56 |
| VD | 0.556 | Fu | 0.917 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.862 |
| CYP2A6 substrate | 0.505 | CYP2B6 substrate | 0.5 |
| CYP2C19 inhibitor | 0.561 | CYP2C19 substrate | 0.645 |
| CYP2C8 substrate | 0.542 | CYP2C9 inhibitor | 0.744 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.075 |
| CYP2D6 substrate | 0.932 | CYP2E1 substrate | 0.231 |
| CYP3A4 inhibitor | 0.771 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.654 | CL | 4.921 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.316 | Hepatotoxicity | 0.937 |
| Mutagenicity | 0.098 | Rat Oral Acute Toxicity | 0.146 |
| FDAMDD | 0.988 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.828 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.465 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.0 | IGC50 | 3.935 |
| LC50FM | 1.469 | LC50DM | -4.671 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.195 | NR-AR-LBD | 0.266 |
| NR-AhR | 0.76 | NR-Aromatase | 0.039 |
| NR-ER | 0.207 | NR-ER-LBD | 0.273 |
| NR-PPAR-gamma | 0.392 | SR-ARE | 0.116 |
| SR-ATAD5 | 0.372 | SR-HSE | 0.03 |
| SR-MMP | 0.009 | SR-p53 | 0.029 |
Similar covalent drugs
No similar covalent drugs found for this compound.