Compound information
- Natural Products
- ZC2098467
- Molecular Formula
- C17H18N4OS
- Molecular Weight
- 326.120132196 g/mol
- Structure
-
- IUPAC Name
- 1-(1,3-benzothiazol-2-yl)-3-[[4-(dimethylamino)phenyl]methyl]urea
- InChI
- InChI=1S/C17H18N4OS/c1-21(2)13-9-7-12(8-10-13)11-18-16(22)20-17-19-14-5-3-4-6-15(14)23-17/h3-10H,11H2,1-2H3,(H2,18,19,20,22)
- InChI Key
- VZTHKXZJTUECNC-UHFFFAOYSA-N
- SMILES
- CN(C)c1ccc(CNC(=O)Nc2nc3ccccc3s2)cc1
- Source
- ZINC000009979106
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 57.26 Å2 | LogP | 3.656 |
| LogS | -4.538 | LogD | 4.034 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.944 | Pgp substrate | 0.145 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.34 | Caco-2 | -4.636 |
| MDCK | -4.945 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.397 | PPB | 100.182 |
| VD | 0.949 | Fu | 1.74 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.869 |
| CYP2A6 substrate | 0.609 | CYP2B6 substrate | 0.752 |
| CYP2C19 inhibitor | 0.904 | CYP2C19 substrate | 0.935 |
| CYP2C8 substrate | 0.927 | CYP2C9 inhibitor | 0.743 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.221 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.882 |
| CYP3A4 inhibitor | 0.939 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.346 | CL | 7.98 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.205 | Hepatotoxicity | 0.78 |
| Mutagenicity | 0.748 | Rat Oral Acute Toxicity | 0.053 |
| FDAMDD | 0.312 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.636 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.543 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.424 | IGC50 | 3.348 |
| LC50FM | 4.368 | LC50DM | 2.517 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.707 | NR-AR-LBD | 0.378 |
| NR-AhR | 0.991 | NR-Aromatase | 0.043 |
| NR-ER | 0.768 | NR-ER-LBD | 0.457 |
| NR-PPAR-gamma | 0.752 | SR-ARE | 0.901 |
| SR-ATAD5 | 0.837 | SR-HSE | 0.095 |
| SR-MMP | 0.948 | SR-p53 | 0.844 |
Similar covalent drugs
No similar covalent drugs found for this compound.