Compound information
- Natural Products
- ZC1446440
- Molecular Formula
- C17H24N6OS
- Molecular Weight
- 360.173230388 g/mol
- Structure
-
- IUPAC Name
- N-[3-(dimethylamino)-2-methyl-phenyl]-4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H24N6OS/c1-12-14(6-5-7-15(12)21(3)4)19-16(24)22-8-10-23(11-9-22)17-18-13(2)20-25-17/h5-7H,8-11H2,1-4H3,(H,19,24)
- InChI Key
- ZQXIBHOSVFRNDZ-UHFFFAOYSA-N
- SMILES
- Cc1nsc(N2CCN(C(=O)Nc3cccc(N(C)C)c3C)CC2)n1
- Source
- ZINC000180115925
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.6 Å2 | LogP | 2.986 |
| LogS | -4.114 | LogD | 2.806 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.303 | Pgp substrate | 0.982 |
| HIA | 0.964 | F20 % | 0.958 |
| F30 % | 0.944 | Caco-2 | -4.717 |
| MDCK | -5.115 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.278 | PPB | 92.689 |
| VD | 0.902 | Fu | 1.454 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.745 | CYP1A2 substrate | 0.73 |
| CYP2A6 substrate | 0.607 | CYP2B6 substrate | 0.683 |
| CYP2C19 inhibitor | 0.783 | CYP2C19 substrate | 0.834 |
| CYP2C8 substrate | 0.821 | CYP2C9 inhibitor | 0.306 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.082 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.646 |
| CYP3A4 inhibitor | 0.084 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.381 | CL | 3.986 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.119 | Hepatotoxicity | 0.802 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.521 |
| FDAMDD | 0.712 | Skin Sensitization | 0.086 |
| Carcinogenicity | 0.987 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.653 | IGC50 | 2.186 |
| LC50FM | -2.743 | LC50DM | -6.043 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.351 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.735 | NR-Aromatase | 0.025 |
| NR-ER | 0.51 | NR-ER-LBD | 0.276 |
| NR-PPAR-gamma | 0.363 | SR-ARE | 0.824 |
| SR-ATAD5 | 0.742 | SR-HSE | 0.063 |
| SR-MMP | 0.012 | SR-p53 | 0.064 |
Similar covalent drugs
No similar covalent drugs found for this compound.