Compound information
- Natural Products
- ZC1391188
- Molecular Formula
- C17H20N6O2
- Molecular Weight
- 340.16477388 g/mol
- Structure
-
- IUPAC Name
- N-(2-methyl-1,3-benzoxazol-5-yl)-4-(5-methyl-1H-pyrazol-3-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H20N6O2/c1-11-9-16(21-20-11)22-5-7-23(8-6-22)17(24)19-13-3-4-15-14(10-13)18-12(2)25-15/h3-4,9-10H,5-8H2,1-2H3,(H,19,24)(H,20,21)
- InChI Key
- KQNXYKFKPVKABS-UHFFFAOYSA-N
- SMILES
- Cc1cc(N2CCN(C(=O)Nc3ccc4oc(C)nc4c3)CC2)n[nH]1
- Source
- ZINC000188466325
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 90.29 Å2 | LogP | 2.356 |
| LogS | -4.043 | LogD | 2.656 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.914 | Pgp substrate | 0.946 |
| HIA | 0.966 | F20 % | 0.978 |
| F30 % | 0.971 | Caco-2 | -4.832 |
| MDCK | -5.402 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.169 | PPB | 95.463 |
| VD | 0.87 | Fu | 1.131 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.835 | CYP1A2 substrate | 0.841 |
| CYP2A6 substrate | 0.656 | CYP2B6 substrate | 0.659 |
| CYP2C19 inhibitor | 0.883 | CYP2C19 substrate | 0.911 |
| CYP2C8 substrate | 0.787 | CYP2C9 inhibitor | 0.635 |
| CYP2C9 substrate | 0.917 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.946 | CYP2E1 substrate | 0.705 |
| CYP3A4 inhibitor | 0.149 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.616 | CL | 4.431 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.065 | Hepatotoxicity | 0.313 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.364 |
| FDAMDD | 0.857 | Skin Sensitization | 0.025 |
| Carcinogenicity | 0.982 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.976 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.559 | IGC50 | 2.431 |
| LC50FM | -10.444 | LC50DM | -9.153 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.308 | NR-AR-LBD | 0.307 |
| NR-AhR | 0.876 | NR-Aromatase | 0.028 |
| NR-ER | 0.604 | NR-ER-LBD | 0.278 |
| NR-PPAR-gamma | 0.4 | SR-ARE | 0.876 |
| SR-ATAD5 | 0.694 | SR-HSE | 0.089 |
| SR-MMP | 0.023 | SR-p53 | 0.3 |
Similar covalent drugs
No similar covalent drugs found for this compound.