Compound information
- Natural Products
- ZC1746662
- Molecular Formula
- C15H14N4O2S
- Molecular Weight
- 314.083746688 g/mol
- Structure
-
- IUPAC Name
- 1-(1,3-benzothiazol-2-yl)-3-[(2-methoxy-4-pyridyl)methyl]urea
- InChI
- InChI=1S/C15H14N4O2S/c1-21-13-8-10(6-7-16-13)9-17-14(20)19-15-18-11-4-2-3-5-12(11)22-15/h2-8H,9H2,1H3,(H2,17,18,19,20)
- InChI Key
- KCLJXFPMZARPCG-UHFFFAOYSA-N
- SMILES
- COc1cc(CNC(=O)Nc2nc3ccccc3s2)ccn1
- Source
- ZINC000029332260
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 76.14 Å2 | LogP | 3.004 |
| LogS | -4.076 | LogD | 3.5 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.416 | Pgp substrate | 0.915 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.152 | Caco-2 | -4.644 |
| MDCK | -4.906 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.294 | PPB | 100.155 |
| VD | 0.753 | Fu | 1.813 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.869 |
| CYP2A6 substrate | 0.573 | CYP2B6 substrate | 0.747 |
| CYP2C19 inhibitor | 0.955 | CYP2C19 substrate | 0.938 |
| CYP2C8 substrate | 0.784 | CYP2C9 inhibitor | 0.878 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.384 |
| CYP2D6 substrate | 0.769 | CYP2E1 substrate | 0.916 |
| CYP3A4 inhibitor | 0.783 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.608 | CL | 8.005 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.079 | Hepatotoxicity | 0.828 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.331 | Skin Sensitization | 0.3 |
| Carcinogenicity | 0.082 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.664 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.828 | IGC50 | 2.963 |
| LC50FM | 3.932 | LC50DM | 4.887 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.472 | NR-AR-LBD | 0.3 |
| NR-AhR | 0.988 | NR-Aromatase | 0.032 |
| NR-ER | 0.662 | NR-ER-LBD | 0.275 |
| NR-PPAR-gamma | 0.473 | SR-ARE | 0.759 |
| SR-ATAD5 | 0.758 | SR-HSE | 0.06 |
| SR-MMP | 0.782 | SR-p53 | 0.535 |
Similar covalent drugs
No similar covalent drugs found for this compound.