Compound information
- Natural Products
- ZC1400272
- Molecular Formula
- C14H15ClN6O3S
- Molecular Weight
- 382.06148702 g/mol
- Structure
-
- IUPAC Name
- N-(2-chloro-4-nitro-phenyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C14H15ClN6O3S/c1-9-16-14(25-18-9)20-6-4-19(5-7-20)13(22)17-12-3-2-10(21(23)24)8-11(12)15/h2-3,8H,4-7H2,1H3,(H,17,22)
- InChI Key
- IXZWJYOTNHUNIF-UHFFFAOYSA-N
- SMILES
- Cc1nsc(N2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)CC2)n1
- Source
- ZINC000072311225
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 11 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 104.5 Å2 | LogP | 2.906 |
| LogS | -4.791 | LogD | 2.707 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.091 |
| HIA | 0.965 | F20 % | 0.985 |
| F30 % | 0.965 | Caco-2 | -4.474 |
| MDCK | -4.577 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.118 | PPB | 97.8 |
| VD | 1.088 | Fu | 1.65 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.094 | CYP1A2 substrate | 0.79 |
| CYP2A6 substrate | 0.763 | CYP2B6 substrate | 0.731 |
| CYP2C19 inhibitor | 0.618 | CYP2C19 substrate | 0.898 |
| CYP2C8 substrate | 0.77 | CYP2C9 inhibitor | 0.142 |
| CYP2C9 substrate | 0.968 | CYP2D6 inhibitor | 0.328 |
| CYP2D6 substrate | 0.898 | CYP2E1 substrate | 0.323 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.288 | CL | 1.478 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.556 | Hepatotoxicity | 0.724 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.413 |
| FDAMDD | 0.685 | Skin Sensitization | 0.593 |
| Carcinogenicity | 0.997 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.894 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.695 | IGC50 | 3.313 |
| LC50FM | -3.585 | LC50DM | -4.918 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.427 | NR-AR-LBD | 0.304 |
| NR-AhR | 0.724 | NR-Aromatase | 0.025 |
| NR-ER | 0.508 | NR-ER-LBD | 0.326 |
| NR-PPAR-gamma | 0.552 | SR-ARE | 0.833 |
| SR-ATAD5 | 0.75 | SR-HSE | 0.082 |
| SR-MMP | 0.022 | SR-p53 | 0.344 |
Similar covalent drugs
No similar covalent drugs found for this compound.