Compound information
- Natural Products
- ZC439897
- Molecular Formula
- C14H17N5O2S
- Molecular Weight
- 319.110295784 g/mol
- Structure
-
- IUPAC Name
- N-(6-methoxypyrimidin-4-yl)-4-(2-thienyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C14H17N5O2S/c1-21-12-9-11(15-10-16-12)17-14(20)19-6-4-18(5-7-19)13-3-2-8-22-13/h2-3,8-10H,4-7H2,1H3,(H,15,16,17,20)
- InChI Key
- AIMSHVYNZXKWPC-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)N2CCN(c3cccs3)CC2)ncn1
- Source
- ZINC000182149077
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 70.59 Å2 | LogP | 1.876 |
| LogS | -3.496 | LogD | 2.524 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.164 | Pgp substrate | 0.825 |
| HIA | 0.965 | F20 % | 0.995 |
| F30 % | 0.881 | Caco-2 | -4.751 |
| MDCK | -4.838 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.483 | PPB | 96.144 |
| VD | 0.767 | Fu | 1.081 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.138 | CYP1A2 substrate | 0.666 |
| CYP2A6 substrate | 0.349 | CYP2B6 substrate | 0.665 |
| CYP2C19 inhibitor | 0.66 | CYP2C19 substrate | 0.796 |
| CYP2C8 substrate | 0.624 | CYP2C9 inhibitor | 0.241 |
| CYP2C9 substrate | 0.784 | CYP2D6 inhibitor | 0.08 |
| CYP2D6 substrate | 0.951 | CYP2E1 substrate | 0.794 |
| CYP3A4 inhibitor | 0.094 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.91 | CL | 4.561 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.803 | Hepatotoxicity | 0.91 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.351 |
| FDAMDD | 0.428 | Skin Sensitization | 0.058 |
| Carcinogenicity | 0.989 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.971 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.484 | IGC50 | 1.831 |
| LC50FM | -3.416 | LC50DM | -4.765 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.452 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.835 | NR-Aromatase | 0.025 |
| NR-ER | 0.651 | NR-ER-LBD | 0.287 |
| NR-PPAR-gamma | 0.292 | SR-ARE | 0.867 |
| SR-ATAD5 | 0.775 | SR-HSE | 0.086 |
| SR-MMP | 0.043 | SR-p53 | 0.261 |
Similar covalent drugs
No similar covalent drugs found for this compound.