Compound information
- Natural Products
- ZC1329189
- Molecular Formula
- C17H17ClN4O2
- Molecular Weight
- 344.104003464 g/mol
- Structure
-
- IUPAC Name
- 1-[(3-chloro-2-hydroxy-phenyl)methyl]-3-[(1-methylindazol-3-yl)methyl]urea
- InChI
- InChI=1S/C17H17ClN4O2/c1-22-15-8-3-2-6-12(15)14(21-22)10-20-17(24)19-9-11-5-4-7-13(18)16(11)23/h2-8,23H,9-10H2,1H3,(H2,19,20,24)
- InChI Key
- CRXBWBFUYXQUMF-UHFFFAOYSA-N
- SMILES
- Cn1nc(CNC(=O)NCc2cccc(Cl)c2O)c2ccccc21
- Source
- ZINC001686062000
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 | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 79.18 Å2 | LogP | 2.018 |
| LogS | -3.218 | LogD | 2.648 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.959 | Pgp substrate | 0.267 |
| HIA | 0.964 | F20 % | 0.155 |
| F30 % | 0.071 | Caco-2 | -4.861 |
| MDCK | -5.486 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.391 | PPB | 97.195 |
| VD | 0.473 | Fu | 1.753 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.877 | CYP1A2 substrate | 0.865 |
| CYP2A6 substrate | 0.577 | CYP2B6 substrate | 0.657 |
| CYP2C19 inhibitor | 0.674 | CYP2C19 substrate | 0.795 |
| CYP2C8 substrate | 0.845 | CYP2C9 inhibitor | 0.842 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.238 |
| CYP2D6 substrate | 0.945 | CYP2E1 substrate | 0.238 |
| CYP3A4 inhibitor | 0.699 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.723 | CL | 3.92 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.036 | Hepatotoxicity | 0.966 |
| Mutagenicity | 0.14 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.797 | Skin Sensitization | 0.256 |
| Carcinogenicity | 0.195 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.328 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.709 | IGC50 | 3.911 |
| LC50FM | 3.649 | LC50DM | 1.217 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.133 | NR-AR-LBD | 0.314 |
| NR-AhR | 0.781 | NR-Aromatase | 0.047 |
| NR-ER | 0.309 | NR-ER-LBD | 0.316 |
| NR-PPAR-gamma | 0.751 | SR-ARE | 0.307 |
| SR-ATAD5 | 0.451 | SR-HSE | 0.064 |
| SR-MMP | 0.026 | SR-p53 | 0.046 |
Similar covalent drugs
No similar covalent drugs found for this compound.