Compound information
- Natural Products
- ZC1866054
- Molecular Formula
- C18H18N4O2S
- Molecular Weight
- 354.115046816 g/mol
- Structure
-
- IUPAC Name
- N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(ureidomethyl)benzamide
- InChI
- InChI=1S/C18H18N4O2S/c1-2-11-5-8-14-15(9-11)25-18(21-14)22-16(23)13-6-3-12(4-7-13)10-20-17(19)24/h3-9H,2,10H2,1H3,(H3,19,20,24)(H,21,22,23)
- InChI Key
- OIQRAAUYEMMGQP-UHFFFAOYSA-N
- SMILES
- CCc1ccc2nc(NC(=O)c3ccc(CNC(N)=O)cc3)sc2c1
- Source
- ZINC000006590019
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 97.11 Å2 | LogP | 3.427 |
| LogS | -4.169 | LogD | 3.439 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.989 | Pgp substrate | 0.538 |
| HIA | 0.966 | F20 % | 0.974 |
| F30 % | 0.601 | Caco-2 | -4.898 |
| MDCK | -5.37 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.659 | PPB | 98.649 |
| VD | 0.88 | Fu | 1.983 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.296 | CYP1A2 substrate | 0.848 |
| CYP2A6 substrate | 0.485 | CYP2B6 substrate | 0.656 |
| CYP2C19 inhibitor | 0.583 | CYP2C19 substrate | 0.932 |
| CYP2C8 substrate | 0.842 | CYP2C9 inhibitor | 0.598 |
| CYP2C9 substrate | 0.699 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.553 | CYP2E1 substrate | 0.62 |
| CYP3A4 inhibitor | 0.056 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.193 | CL | 4.772 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.146 | Hepatotoxicity | 0.826 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.277 | Skin Sensitization | 0.386 |
| Carcinogenicity | 0.736 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.016 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.437 | IGC50 | 4.105 |
| LC50FM | 2.883 | LC50DM | 0.087 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.485 | NR-AR-LBD | 0.493 |
| NR-AhR | 0.983 | NR-Aromatase | 0.056 |
| NR-ER | 0.749 | NR-ER-LBD | 0.483 |
| NR-PPAR-gamma | 0.868 | SR-ARE | 0.873 |
| SR-ATAD5 | 0.814 | SR-HSE | 0.155 |
| SR-MMP | 0.972 | SR-p53 | 0.842 |
Similar covalent drugs
No similar covalent drugs found for this compound.