Compound information
- Natural Products
- ZC1924198
- Molecular Formula
- C17H16N4O2S
- Molecular Weight
- 340.099396752 g/mol
- Structure
-
- IUPAC Name
- N-(6-methyl-1,3-benzothiazol-2-yl)-4-(ureidomethyl)benzamide
- InChI
- InChI=1S/C17H16N4O2S/c1-10-2-7-13-14(8-10)24-17(20-13)21-15(22)12-5-3-11(4-6-12)9-19-16(18)23/h2-8H,9H2,1H3,(H3,18,19,23)(H,20,21,22)
- InChI Key
- OXFIRDXJCPPBHA-UHFFFAOYSA-N
- SMILES
- Cc1ccc2nc(NC(=O)c3ccc(CNC(N)=O)cc3)sc2c1
- Source
- ZINC000028818161
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 97.11 Å2 | LogP | 3.122 |
| LogS | -3.891 | LogD | 3.099 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.986 | Pgp substrate | 0.237 |
| HIA | 0.964 | F20 % | 0.976 |
| F30 % | 0.755 | Caco-2 | -4.948 |
| MDCK | -5.246 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.728 | PPB | 99.601 |
| VD | 0.626 | Fu | 1.777 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.373 | CYP1A2 substrate | 0.86 |
| CYP2A6 substrate | 0.548 | CYP2B6 substrate | 0.655 |
| CYP2C19 inhibitor | 0.402 | CYP2C19 substrate | 0.932 |
| CYP2C8 substrate | 0.856 | CYP2C9 inhibitor | 0.555 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.728 | CYP2E1 substrate | 0.886 |
| CYP3A4 inhibitor | 0.102 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.15 | CL | 4.31 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.05 | Hepatotoxicity | 0.646 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.255 | Skin Sensitization | 0.609 |
| Carcinogenicity | 0.739 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.009 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.393 | IGC50 | 3.961 |
| LC50FM | 3.775 | LC50DM | -0.762 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.464 | NR-AR-LBD | 0.449 |
| NR-AhR | 0.987 | NR-Aromatase | 0.046 |
| NR-ER | 0.752 | NR-ER-LBD | 0.457 |
| NR-PPAR-gamma | 0.847 | SR-ARE | 0.889 |
| SR-ATAD5 | 0.809 | SR-HSE | 0.129 |
| SR-MMP | 0.964 | SR-p53 | 0.84 |
Similar covalent drugs
No similar covalent drugs found for this compound.