Compound information
- Natural Products
- ZC2701551
- Molecular Formula
- C20H23ClN4O2S
- Molecular Weight
- 418.123024656 g/mol
- Structure
-
- IUPAC Name
- N-[4-(2-chlorophenyl)thiazol-2-yl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
- InChI
- InChI=1S/C20H23ClN4O2S/c21-16-6-2-1-5-15(16)17-13-28-19(22-17)23-18(26)14-7-11-25(12-8-14)20(27)24-9-3-4-10-24/h1-2,5-6,13-14H,3-4,7-12H2,(H,22,23,26)
- InChI Key
- AHZUTLDVHQYPEB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1nc(-c2ccccc2Cl)cs1)C1CCN(C(=O)N2CCCC2)CC1
- Source
- ZINC000040128880
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.54 Å2 | LogP | 3.725 |
| LogS | -4.585 | LogD | 4.239 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.126 | Pgp substrate | 0.181 |
| HIA | 0.945 | F20 % | 0.814 |
| F30 % | 0.012 | Caco-2 | -4.508 |
| MDCK | -4.965 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.013 | PPB | 96.85 |
| VD | 0.817 | Fu | 1.425 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.339 | CYP1A2 substrate | 0.539 |
| CYP2A6 substrate | 0.43 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.836 | CYP2C19 substrate | 0.639 |
| CYP2C8 substrate | 0.637 | CYP2C9 inhibitor | 0.871 |
| CYP2C9 substrate | 0.575 | CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.549 |
| CYP3A4 inhibitor | 0.826 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.095 | CL | 2.222 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.71 | Hepatotoxicity | 0.598 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.167 |
| FDAMDD | 0.295 | Skin Sensitization | 0.018 |
| Carcinogenicity | 0.233 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.228 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.362 | IGC50 | 3.547 |
| LC50FM | -9.735 | LC50DM | -3.592 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.82 | NR-AR-LBD | 0.311 |
| NR-AhR | 0.918 | NR-Aromatase | 0.103 |
| NR-ER | 0.715 | NR-ER-LBD | 0.521 |
| NR-PPAR-gamma | 0.654 | SR-ARE | 0.889 |
| SR-ATAD5 | 0.816 | SR-HSE | 0.646 |
| SR-MMP | 0.941 | SR-p53 | 0.713 |
Similar covalent drugs
No similar covalent drugs found for this compound.