Compound information
- Natural Products
- ZC2953611
- Molecular Formula
- C22H24N4O4S
- Molecular Weight
- 440.151826248 g/mol
- Structure
-
- IUPAC Name
- tert-butyl N-[[4-[(2-acetamido-1,3-benzothiazol-6-yl)carbamoyl]phenyl]methyl]carbamate
- InChI
- InChI=1S/C22H24N4O4S/c1-13(27)24-20-26-17-10-9-16(11-18(17)31-20)25-19(28)15-7-5-14(6-8-15)12-23-21(29)30-22(2,3)4/h5-11H,12H2,1-4H3,(H,23,29)(H,25,28)(H,24,26,27)
- InChI Key
- AGSVQYNWBIXTKP-UHFFFAOYSA-N
- SMILES
- CC(=O)Nc1nc2ccc(NC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)cc2s1
- Source
- ZINC000040139120
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 109.42 Å2 | LogP | 3.526 |
| LogS | -5.13 | LogD | 3.428 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.241 |
| HIA | 0.736 | F20 % | 0.561 |
| F30 % | 0.2 | Caco-2 | -5.019 |
| MDCK | -5.439 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.346 | PPB | 96.884 |
| VD | 1.248 | Fu | 1.586 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.329 | CYP1A2 substrate | 0.734 |
| CYP2A6 substrate | 0.463 | CYP2B6 substrate | 0.737 |
| CYP2C19 inhibitor | 0.822 | CYP2C19 substrate | 0.959 |
| CYP2C8 substrate | 0.859 | CYP2C9 inhibitor | 0.706 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.073 |
| CYP2D6 substrate | 0.934 | CYP2E1 substrate | 0.601 |
| CYP3A4 inhibitor | 0.056 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.246 | CL | 3.293 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.572 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.161 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.935 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.058 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.557 | IGC50 | 3.858 |
| LC50FM | 3.987 | LC50DM | 3.671 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.503 | NR-AR-LBD | 0.437 |
| NR-AhR | 0.987 | NR-Aromatase | 0.075 |
| NR-ER | 0.815 | NR-ER-LBD | 0.668 |
| NR-PPAR-gamma | 0.855 | SR-ARE | 0.863 |
| SR-ATAD5 | 0.863 | SR-HSE | 0.633 |
| SR-MMP | 0.977 | SR-p53 | 0.894 |
Similar covalent drugs
No similar covalent drugs found for this compound.