Compound information
- Natural Products
- ZC1760440
- Molecular Formula
- C15H14N4O2S
- Molecular Weight
- 314.083746688 g/mol
- Structure
-
- IUPAC Name
- 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-pyridylmethyl)urea
- InChI
- InChI=1S/C15H14N4O2S/c1-21-11-2-3-12-13(8-11)22-15(18-12)19-14(20)17-9-10-4-6-16-7-5-10/h2-8H,9H2,1H3,(H2,17,18,19,20)
- InChI Key
- OXQGWRVVQKYGMN-UHFFFAOYSA-N
- SMILES
- COc1ccc2nc(NC(=O)NCc3ccncc3)sc2c1
- Source
- ZINC000048248508
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 | 2.392 |
| LogS | -3.948 | LogD | 2.942 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.403 | Pgp substrate | 0.097 |
| HIA | 0.959 | F20 % | 0.994 |
| F30 % | 0.437 | Caco-2 | -4.737 |
| MDCK | -4.744 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.319 | PPB | 100.711 |
| VD | 0.668 | Fu | 1.415 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.87 |
| CYP2A6 substrate | 0.622 | CYP2B6 substrate | 0.74 |
| CYP2C19 inhibitor | 0.941 | CYP2C19 substrate | 0.943 |
| CYP2C8 substrate | 0.778 | CYP2C9 inhibitor | 0.961 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.684 |
| CYP2D6 substrate | 0.853 | CYP2E1 substrate | 0.918 |
| CYP3A4 inhibitor | 0.973 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.718 | CL | 9.046 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.224 | Hepatotoxicity | 0.699 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.089 |
| FDAMDD | 0.467 | Skin Sensitization | 0.778 |
| Carcinogenicity | 0.033 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.872 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.995 | IGC50 | 3.151 |
| LC50FM | 3.83 | LC50DM | 3.504 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.473 | NR-AR-LBD | 0.376 |
| NR-AhR | 0.989 | NR-Aromatase | 0.059 |
| NR-ER | 0.703 | NR-ER-LBD | 0.338 |
| NR-PPAR-gamma | 0.622 | SR-ARE | 0.813 |
| SR-ATAD5 | 0.803 | SR-HSE | 0.078 |
| SR-MMP | 0.781 | SR-p53 | 0.765 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.