Compound information
- Natural Products
- ZC2697985
- Molecular Formula
- C18H17ClN4O3S
- Molecular Weight
- 404.070989084 g/mol
- Structure
-
- IUPAC Name
- N-(6-chloro-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide
- InChI
- InChI=1S/C18H17ClN4O3S/c1-26-13-5-3-12(4-6-13)21-17(25)20-9-8-16(24)23-18-22-14-7-2-11(19)10-15(14)27-18/h2-7,10H,8-9H2,1H3,(H2,20,21,25)(H,22,23,24)
- InChI Key
- MOLUYLFCDQIAGV-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)NCCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1
- Source
- ZINC000014107703
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 92.35 Å2 | LogP | 3.665 |
| LogS | -5.241 | LogD | 3.825 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.901 | Pgp substrate | 0.013 |
| HIA | 0.959 | F20 % | 0.984 |
| F30 % | 0.336 | Caco-2 | -4.909 |
| MDCK | -4.895 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.233 | PPB | 99.598 |
| VD | 0.479 | Fu | 1.903 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.97 | CYP1A2 substrate | 0.841 |
| CYP2A6 substrate | 0.691 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.906 | CYP2C19 substrate | 0.926 |
| CYP2C8 substrate | 0.895 | CYP2C9 inhibitor | 0.855 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.769 |
| CYP2D6 substrate | 0.944 | CYP2E1 substrate | 0.746 |
| CYP3A4 inhibitor | 0.846 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.31 | CL | 6.735 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.12 | Hepatotoxicity | 0.791 |
| Mutagenicity | 0.125 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.34 | Skin Sensitization | 0.866 |
| Carcinogenicity | 0.41 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.505 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.645 | IGC50 | 3.392 |
| LC50FM | 2.175 | LC50DM | 4.021 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.734 | NR-AR-LBD | 0.415 |
| NR-AhR | 0.991 | NR-Aromatase | 0.031 |
| NR-ER | 0.755 | NR-ER-LBD | 0.397 |
| NR-PPAR-gamma | 0.76 | SR-ARE | 0.884 |
| SR-ATAD5 | 0.849 | SR-HSE | 0.084 |
| SR-MMP | 0.97 | SR-p53 | 0.868 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.