Compound information
- Natural Products
- ZC965152
- Molecular Formula
- C16H21N5O2S
- Molecular Weight
- 347.141595912 g/mol
- Structure
-
- IUPAC Name
- N-(6-methoxypyrimidin-4-yl)-4-[(1R)-1-(3-thienyl)ethyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C16H21N5O2S/c1-12(13-3-8-24-10-13)20-4-6-21(7-5-20)16(22)19-14-9-15(23-2)18-11-17-14/h3,8-12H,4-7H2,1-2H3,(H,17,18,19,22)/t12-/m1/s1
- InChI Key
- VTUUDBQKVPFRCV-GFCCVEGCSA-N
- SMILES
- COc1cc(NC(=O)N2CCN([C@H](C)c3ccsc3)CC2)ncn1
- Source
- ZINC000184025386
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 70.59 Å2 | LogP | 1.935 |
| LogS | -1.863 | LogD | 2.144 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.987 | Pgp substrate | 0.949 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.902 | Caco-2 | -4.817 |
| MDCK | -5.066 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.933 | PPB | 59.716 |
| VD | 0.982 | Fu | 0.429 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.013 | CYP1A2 substrate | 0.67 |
| CYP2A6 substrate | 0.61 | CYP2B6 substrate | 0.726 |
| CYP2C19 inhibitor | 0.241 | CYP2C19 substrate | 0.865 |
| CYP2C8 substrate | 0.661 | CYP2C9 inhibitor | 0.132 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.084 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.715 |
| CYP3A4 inhibitor | 0.661 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.799 | CL | 6.644 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.064 | Hepatotoxicity | 0.659 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.441 |
| FDAMDD | 0.676 | Skin Sensitization | 0.144 |
| Carcinogenicity | 0.954 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.979 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.39 | IGC50 | 1.876 |
| LC50FM | -4.723 | LC50DM | -0.402 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.266 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.502 | NR-Aromatase | 0.02 |
| NR-ER | 0.339 | NR-ER-LBD | 0.253 |
| NR-PPAR-gamma | 0.181 | SR-ARE | 0.233 |
| SR-ATAD5 | 0.407 | SR-HSE | 0.073 |
| SR-MMP | 0.009 | SR-p53 | 0.039 |
Similar covalent drugs
No similar covalent drugs found for this compound.