Compound information
- Natural Products
- ZC1966839
- Molecular Formula
- C19H17FN4O2S
- Molecular Weight
- 384.105625004 g/mol
- Structure
-
- IUPAC Name
- 4-(1,3-benzothiazole-2-carbonyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H17FN4O2S/c20-13-4-3-5-14(12-13)21-19(26)24-10-8-23(9-11-24)18(25)17-22-15-6-1-2-7-16(15)27-17/h1-7,12H,8-11H2,(H,21,26)
- InChI Key
- BEDUQYNYSLDGIN-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(C(=O)c2nc3ccccc3s2)CC1
- Source
- ZINC000226751837
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.54 Å2 | LogP | 3.195 |
| LogS | -4.892 | LogD | 3.396 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.75 | Pgp substrate | 0.062 |
| HIA | 0.969 | F20 % | 0.993 |
| F30 % | 0.718 | Caco-2 | -4.548 |
| MDCK | -4.949 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 98.318 |
| VD | 0.869 | Fu | 1.303 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.793 | CYP1A2 substrate | 0.807 |
| CYP2A6 substrate | 0.525 | CYP2B6 substrate | 0.664 |
| CYP2C19 inhibitor | 0.909 | CYP2C19 substrate | 0.859 |
| CYP2C8 substrate | 0.806 | CYP2C9 inhibitor | 0.8 |
| CYP2C9 substrate | 0.718 | CYP2D6 inhibitor | 0.159 |
| CYP2D6 substrate | 0.932 | CYP2E1 substrate | 0.724 |
| CYP3A4 inhibitor | 0.643 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.657 | CL | 1.655 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.664 | Hepatotoxicity | 0.881 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.26 |
| FDAMDD | 0.463 | Skin Sensitization | 0.941 |
| Carcinogenicity | 0.991 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.589 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.512 | IGC50 | 3.447 |
| LC50FM | -9.431 | LC50DM | -7.1 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.686 | NR-AR-LBD | 0.393 |
| NR-AhR | 0.975 | NR-Aromatase | 0.031 |
| NR-ER | 0.711 | NR-ER-LBD | 0.409 |
| NR-PPAR-gamma | 0.692 | SR-ARE | 0.866 |
| SR-ATAD5 | 0.817 | SR-HSE | 0.333 |
| SR-MMP | 0.89 | SR-p53 | 0.773 |
Similar covalent drugs
No similar covalent drugs found for this compound.