Compound information
- Natural Products
- ZC2594294
- Molecular Formula
- C20H19ClN4O
- Molecular Weight
- 366.124738908 g/mol
- Structure
-
- IUPAC Name
- N-(4-chlorophenyl)-4-(2-quinolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H19ClN4O/c21-16-6-8-17(9-7-16)22-20(26)25-13-11-24(12-14-25)19-10-5-15-3-1-2-4-18(15)23-19/h1-10H,11-14H2,(H,22,26)
- InChI Key
- HWZXRYWZMJEHGK-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc3ccccc3n2)CC1
- Source
- ZINC000072270812
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 4.525 |
| LogS | -5.889 | LogD | 4.037 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.939 | Pgp substrate | 0.804 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.948 | Caco-2 | -4.761 |
| MDCK | -5.033 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 97.805 |
| VD | 1.332 | Fu | 2.028 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.91 | CYP1A2 substrate | 0.803 |
| CYP2A6 substrate | 0.506 | CYP2B6 substrate | 0.675 |
| CYP2C19 inhibitor | 0.726 | CYP2C19 substrate | 0.719 |
| CYP2C8 substrate | 0.846 | CYP2C9 inhibitor | 0.734 |
| CYP2C9 substrate | 0.993 | CYP2D6 inhibitor | 0.171 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.908 |
| CYP3A4 inhibitor | 0.194 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.489 | CL | 4.074 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.766 | Hepatotoxicity | 0.91 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.389 |
| FDAMDD | 0.63 | Skin Sensitization | 0.532 |
| Carcinogenicity | 0.976 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.878 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.501 | IGC50 | 4.06 |
| LC50FM | -4.339 | LC50DM | -5.594 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.58 | NR-AR-LBD | 0.315 |
| NR-AhR | 0.934 | NR-Aromatase | 0.134 |
| NR-ER | 0.725 | NR-ER-LBD | 0.47 |
| NR-PPAR-gamma | 0.722 | SR-ARE | 0.896 |
| SR-ATAD5 | 0.784 | SR-HSE | 0.335 |
| SR-MMP | 0.844 | SR-p53 | 0.873 |
Similar covalent drugs
No similar covalent drugs found for this compound.