Compound information
- Natural Products
- ZC1962723
- Molecular Formula
- C19H22N6O2S
- Molecular Weight
- 398.152494944 g/mol
- Structure
-
- IUPAC Name
- N-[3-(4,5-dimethyloxazol-2-yl)phenyl]-4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H22N6O2S/c1-12-13(2)27-17(20-12)15-5-4-6-16(11-15)22-18(26)24-7-9-25(10-8-24)19-21-14(3)23-28-19/h4-6,11H,7-10H2,1-3H3,(H,22,26)
- InChI Key
- GPGNLPKZVGJLFS-UHFFFAOYSA-N
- SMILES
- Cc1nsc(N2CCN(C(=O)Nc3cccc(-c4nc(C)c(C)o4)c3)CC2)n1
- Source
- ZINC000079019619
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 87.39 Å2 | LogP | 2.979 |
| LogS | -5.214 | LogD | 3.321 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.666 | Pgp substrate | 0.987 |
| HIA | 0.98 | F20 % | 0.991 |
| F30 % | 0.982 | Caco-2 | -4.735 |
| MDCK | -5.45 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.033 | PPB | 98.522 |
| VD | 0.869 | Fu | 1.506 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.933 | CYP1A2 substrate | 0.802 |
| CYP2A6 substrate | 0.301 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.956 | CYP2C19 substrate | 0.847 |
| CYP2C8 substrate | 0.613 | CYP2C9 inhibitor | 0.825 |
| CYP2C9 substrate | 0.891 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.916 | CYP2E1 substrate | 0.251 |
| CYP3A4 inhibitor | 0.755 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.401 | CL | 3.764 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.337 | Hepatotoxicity | 0.82 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.147 |
| FDAMDD | 0.844 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.92 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.987 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.213 | IGC50 | 3.149 |
| LC50FM | -2.904 | LC50DM | -5.65 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.45 | NR-AR-LBD | 0.278 |
| NR-AhR | 0.692 | NR-Aromatase | 0.022 |
| NR-ER | 0.659 | NR-ER-LBD | 0.282 |
| NR-PPAR-gamma | 0.701 | SR-ARE | 0.88 |
| SR-ATAD5 | 0.73 | SR-HSE | 0.06 |
| SR-MMP | 0.015 | SR-p53 | 0.136 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.