Compound information
- Natural Products
- ZC2258393
- Molecular Formula
- C19H20ClN5O
- Molecular Weight
- 369.13563794 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-(1-methylbenzimidazol-2-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H20ClN5O/c1-23-17-9-5-4-8-16(17)21-18(23)24-10-12-25(13-11-24)19(26)22-15-7-3-2-6-14(15)20/h2-9H,10-13H2,1H3,(H,22,26)
- InChI Key
- IOQVVWHCSUJHPT-UHFFFAOYSA-N
- SMILES
- Cn1c(N2CCN(C(=O)Nc3ccccc3Cl)CC2)nc2ccccc21
- Source
- ZINC000001370872
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 | 3.767 |
| LogS | -4.74 | LogD | 3.831 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.436 | Pgp substrate | 0.801 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.972 | Caco-2 | -4.652 |
| MDCK | -4.867 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.031 | PPB | 94.536 |
| VD | 1.444 | Fu | 1.748 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.788 | CYP1A2 substrate | 0.776 |
| CYP2A6 substrate | 0.512 | CYP2B6 substrate | 0.683 |
| CYP2C19 inhibitor | 0.71 | CYP2C19 substrate | 0.653 |
| CYP2C8 substrate | 0.755 | CYP2C9 inhibitor | 0.854 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.073 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.783 |
| CYP3A4 inhibitor | 0.181 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.469 | CL | 4.135 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.722 | Hepatotoxicity | 0.694 |
| Mutagenicity | 0.026 | Rat Oral Acute Toxicity | 0.266 |
| FDAMDD | 0.676 | Skin Sensitization | 0.095 |
| Carcinogenicity | 0.969 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.92 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.342 | IGC50 | 3.78 |
| LC50FM | -1.098 | LC50DM | -5.623 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.449 | NR-AR-LBD | 0.257 |
| NR-AhR | 0.791 | NR-Aromatase | 0.045 |
| NR-ER | 0.569 | NR-ER-LBD | 0.3 |
| NR-PPAR-gamma | 0.385 | SR-ARE | 0.876 |
| SR-ATAD5 | 0.573 | SR-HSE | 0.128 |
| SR-MMP | 0.119 | SR-p53 | 0.674 |
Similar covalent drugs
No similar covalent drugs found for this compound.