Compound information
- Natural Products
- ZC918712
- Molecular Formula
- C15H16N6OS
- Molecular Weight
- 328.110630132 g/mol
- Structure
-
- IUPAC Name
- N-(4-cyanophenyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C15H16N6OS/c1-11-17-15(23-19-11)21-8-6-20(7-9-21)14(22)18-13-4-2-12(10-16)3-5-13/h2-5H,6-9H2,1H3,(H,18,22)
- InChI Key
- QKJAFNQMHKSDMA-UHFFFAOYSA-N
- SMILES
- Cc1nsc(N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)n1
- Source
- ZINC000075103847
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 85.15 Å2 | LogP | 1.988 |
| LogS | -3.948 | LogD | 2.275 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.068 | Pgp substrate | 0.506 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.965 | Caco-2 | -4.611 |
| MDCK | -5.201 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.189 | PPB | 92.723 |
| VD | 0.715 | Fu | 1.334 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.142 | CYP1A2 substrate | 0.642 |
| CYP2A6 substrate | 0.433 | CYP2B6 substrate | 0.588 |
| CYP2C19 inhibitor | 0.327 | CYP2C19 substrate | 0.689 |
| CYP2C8 substrate | 0.726 | CYP2C9 inhibitor | 0.21 |
| CYP2C9 substrate | 0.913 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.479 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.637 | CL | 6.065 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.846 | Hepatotoxicity | 0.961 |
| Mutagenicity | 0.23 | Rat Oral Acute Toxicity | 0.548 |
| FDAMDD | 0.785 | Skin Sensitization | 0.27 |
| Carcinogenicity | 0.842 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.774 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.324 | IGC50 | 2.718 |
| LC50FM | -3.924 | LC50DM | -7.567 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.451 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.754 | NR-Aromatase | 0.026 |
| NR-ER | 0.48 | NR-ER-LBD | 0.285 |
| NR-PPAR-gamma | 0.55 | SR-ARE | 0.46 |
| SR-ATAD5 | 0.754 | SR-HSE | 0.065 |
| SR-MMP | 0.014 | SR-p53 | 0.252 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.