Compound information
- Natural Products
- ZC2245928
- Molecular Formula
- C19H20ClN5O
- Molecular Weight
- 369.13563794 g/mol
- Structure
-
- IUPAC Name
- N-(4-chlorophenyl)-4-(1-methylbenzimidazol-2-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H20ClN5O/c1-23-17-5-3-2-4-16(17)22-18(23)24-10-12-25(13-11-24)19(26)21-15-8-6-14(20)7-9-15/h2-9H,10-13H2,1H3,(H,21,26)
- InChI Key
- JBIFCXAUVPDERK-UHFFFAOYSA-N
- SMILES
- Cn1c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2ccccc21
- Source
- ZINC000001370871
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 53.4 Å2 | LogP | 3.833 |
| LogS | -4.893 | LogD | 3.906 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.947 | Pgp substrate | 0.934 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.973 | Caco-2 | -4.798 |
| MDCK | -5.135 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.024 | PPB | 94.778 |
| VD | 1.072 | Fu | 1.846 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.668 | CYP1A2 substrate | 0.805 |
| CYP2A6 substrate | 0.525 | CYP2B6 substrate | 0.67 |
| CYP2C19 inhibitor | 0.815 | CYP2C19 substrate | 0.708 |
| CYP2C8 substrate | 0.847 | CYP2C9 inhibitor | 0.819 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.211 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.795 |
| CYP3A4 inhibitor | 0.131 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.396 | CL | 4.464 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.736 | Hepatotoxicity | 0.78 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.119 |
| FDAMDD | 0.817 | Skin Sensitization | 0.257 |
| Carcinogenicity | 0.993 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.945 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.525 | IGC50 | 3.584 |
| LC50FM | -3.055 | LC50DM | -5.799 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.39 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.887 | NR-Aromatase | 0.088 |
| NR-ER | 0.596 | NR-ER-LBD | 0.294 |
| NR-PPAR-gamma | 0.357 | SR-ARE | 0.887 |
| SR-ATAD5 | 0.611 | SR-HSE | 0.127 |
| SR-MMP | 0.242 | SR-p53 | 0.76 |
Similar covalent drugs
No similar covalent drugs found for this compound.