Compound information
- Natural Products
- ZC2647719
- Molecular Formula
- C19H18N4O4S2
- Molecular Weight
- 430.076947056 g/mol
- Structure
-
- IUPAC Name
- N-[4-[2-(p-tolylsulfonylcarbamoylamino)thiazol-4-yl]phenyl]acetamide
- InChI
- InChI=1S/C19H18N4O4S2/c1-12-3-9-16(10-4-12)29(26,27)23-18(25)22-19-21-17(11-28-19)14-5-7-15(8-6-14)20-13(2)24/h3-11H,1-2H3,(H,20,24)(H2,21,22,23,25)
- InChI Key
- ADEIUYAGPQNROX-UHFFFAOYSA-N
- SMILES
- CC(=O)Nc1ccc(-c2csc(NC(=O)NS(=O)(=O)c3ccc(C)cc3)n2)cc1
- Source
- ZINC000008965481
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 117.26 Å2 | LogP | 3.48 |
| LogS | -4.469 | LogD | 1.535 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.796 | Pgp substrate | 0.04 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.972 | Caco-2 | -5.311 |
| MDCK | -5.531 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 100.627 |
| VD | 0.392 | Fu | 2.425 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.138 | CYP1A2 substrate | 0.749 |
| CYP2A6 substrate | 0.214 | CYP2B6 substrate | 0.489 |
| CYP2C19 inhibitor | 0.211 | CYP2C19 substrate | 0.919 |
| CYP2C8 substrate | 0.949 | CYP2C9 inhibitor | 0.288 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.955 | CYP2E1 substrate | 0.265 |
| CYP3A4 inhibitor | 0.052 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.07 | CL | 0.159 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.933 |
| Mutagenicity | 0.024 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.051 | Skin Sensitization | 0.014 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.004 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.962 | IGC50 | 3.309 |
| LC50FM | 1.073 | LC50DM | 2.541 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.284 | NR-AR-LBD | 0.336 |
| NR-AhR | 0.229 | NR-Aromatase | 0.027 |
| NR-ER | 0.376 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.478 | SR-ARE | 0.738 |
| SR-ATAD5 | 0.422 | SR-HSE | 0.01 |
| SR-MMP | 0.894 | SR-p53 | 0.106 |
Similar covalent drugs
No similar covalent drugs found for this compound.