Compound information
- Natural Products
- ZC3652796
- Molecular Formula
- C21H18N4O3S2
- Molecular Weight
- 438.082032436 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis[4-(4-methoxyphenyl)thiazol-2-yl]urea
- InChI
- InChI=1S/C21H18N4O3S2/c1-27-15-7-3-13(4-8-15)17-11-29-20(22-17)24-19(26)25-21-23-18(12-30-21)14-5-9-16(28-2)10-6-14/h3-12H,1-2H3,(H2,22,23,24,25,26)
- InChI Key
- IDXOJTFGKOZYMU-UHFFFAOYSA-N
- SMILES
- COc1ccc(-c2csc(NC(=O)Nc3nc(-c4ccc(OC)cc4)cs3)n2)cc1
- Source
- ZINC000001611140
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 85.37 Å2 | LogP | 5.276 |
| LogS | -5.54 | LogD | 5.965 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.128 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.991 |
| F30 % | 0.192 | Caco-2 | -4.686 |
| MDCK | -4.95 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 100.152 |
| VD | 1.067 | Fu | 1.871 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.52 | CYP1A2 substrate | 0.825 |
| CYP2A6 substrate | 0.127 | CYP2B6 substrate | 0.634 |
| CYP2C19 inhibitor | 0.438 | CYP2C19 substrate | 0.881 |
| CYP2C8 substrate | 0.735 | CYP2C9 inhibitor | 0.378 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.335 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.381 |
| CYP3A4 inhibitor | 0.575 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.101 | CL | 6.829 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.176 | Hepatotoxicity | 0.968 |
| Mutagenicity | 0.347 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.436 | Skin Sensitization | 0.024 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.904 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.216 | IGC50 | 4.359 |
| LC50FM | 2.535 | LC50DM | 5.478 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.896 | NR-AR-LBD | 0.443 |
| NR-AhR | 0.985 | NR-Aromatase | 0.072 |
| NR-ER | 0.912 | NR-ER-LBD | 0.815 |
| NR-PPAR-gamma | 0.88 | SR-ARE | 0.936 |
| SR-ATAD5 | 0.938 | SR-HSE | 0.148 |
| SR-MMP | 0.971 | SR-p53 | 0.883 |
Similar covalent drugs
No similar covalent drugs found for this compound.