Compound information
- Natural Products
- ZC2709615
- Molecular Formula
- C18H17BrN4OS
- Molecular Weight
- 416.030644264 g/mol
- Structure
-
- IUPAC Name
- 4-(6-bromo-1,3-benzothiazol-2-yl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C18H17BrN4OS/c19-13-6-7-15-16(12-13)25-18(21-15)23-10-8-22(9-11-23)17(24)20-14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,20,24)
- InChI Key
- AINJHAIRIKENKN-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2nc3ccc(Br)cc3s2)CC1
- Source
- ZINC000038550745
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 4.463 |
| LogS | -5.857 | LogD | 4.446 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.981 | Pgp substrate | 0.338 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.976 | Caco-2 | -4.778 |
| MDCK | -5.072 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.098 | PPB | 98.284 |
| VD | 1.004 | Fu | 1.872 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.846 |
| CYP2A6 substrate | 0.608 | CYP2B6 substrate | 0.706 |
| CYP2C19 inhibitor | 0.976 | CYP2C19 substrate | 0.897 |
| CYP2C8 substrate | 0.851 | CYP2C9 inhibitor | 0.903 |
| CYP2C9 substrate | 0.99 | CYP2D6 inhibitor | 0.299 |
| CYP2D6 substrate | 0.946 | CYP2E1 substrate | 0.68 |
| CYP3A4 inhibitor | 0.226 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.547 | CL | 2.177 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.658 | Hepatotoxicity | 0.786 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.092 |
| FDAMDD | 0.293 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.989 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.741 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.548 | IGC50 | 3.702 |
| LC50FM | 1.014 | LC50DM | -1.865 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.737 | NR-AR-LBD | 0.444 |
| NR-AhR | 0.968 | NR-Aromatase | 0.04 |
| NR-ER | 0.726 | NR-ER-LBD | 0.406 |
| NR-PPAR-gamma | 0.772 | SR-ARE | 0.891 |
| SR-ATAD5 | 0.858 | SR-HSE | 0.318 |
| SR-MMP | 0.903 | SR-p53 | 0.854 |
Similar covalent drugs
No similar covalent drugs found for this compound.