Compound information
- Natural Products
- ZC3650745
- Molecular Formula
- C23H25ClN4OS
- Molecular Weight
- 440.1437601 g/mol
- Structure
-
- IUPAC Name
- 4-[4-(4-chlorophenyl)thiazol-2-yl]-N-(4-isopropylphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C23H25ClN4OS/c1-16(2)17-5-9-20(10-6-17)25-22(29)27-11-13-28(14-12-27)23-26-21(15-30-23)18-3-7-19(24)8-4-18/h3-10,15-16H,11-14H2,1-2H3,(H,25,29)
- InChI Key
- XVGYPBDOLUJBGD-UHFFFAOYSA-N
- SMILES
- CC(C)c1ccc(NC(=O)N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1
- Source
- ZINC000012878441
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 6.097 |
| LogS | -6.209 | LogD | 4.921 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.989 | Pgp substrate | 0.224 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.982 | Caco-2 | -4.688 |
| MDCK | -4.968 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 97.938 |
| VD | 1.192 | Fu | 2.349 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.936 | CYP1A2 substrate | 0.795 |
| CYP2A6 substrate | 0.416 | CYP2B6 substrate | 0.663 |
| CYP2C19 inhibitor | 0.924 | CYP2C19 substrate | 0.865 |
| CYP2C8 substrate | 0.895 | CYP2C9 inhibitor | 0.89 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.059 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.207 |
| CYP3A4 inhibitor | 0.104 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.121 | CL | 3.63 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.739 | Hepatotoxicity | 0.925 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.401 | Skin Sensitization | 0.598 |
| Carcinogenicity | 0.918 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.915 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.027 | IGC50 | 4.394 |
| LC50FM | 1.315 | LC50DM | -2.848 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.699 | NR-AR-LBD | 0.279 |
| NR-AhR | 0.866 | NR-Aromatase | 0.335 |
| NR-ER | 0.734 | NR-ER-LBD | 0.656 |
| NR-PPAR-gamma | 0.852 | SR-ARE | 0.868 |
| SR-ATAD5 | 0.826 | SR-HSE | 0.283 |
| SR-MMP | 0.949 | SR-p53 | 0.782 |
Similar covalent drugs
No similar covalent drugs found for this compound.