Compound information
- Natural Products
- ZC537004
- Molecular Formula
- C18H20N6O2
- Molecular Weight
- 352.16477388 g/mol
- Structure
-
- IUPAC Name
- N-(5-cyano-6-methoxy-3-pyridyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20N6O2/c1-26-17-15(10-19)9-16(12-21-17)22-18(25)24-7-5-23(6-8-24)13-14-3-2-4-20-11-14/h2-4,9,11-12H,5-8,13H2,1H3,(H,22,25)
- InChI Key
- FSSVAGAKAVCJGP-UHFFFAOYSA-N
- SMILES
- COc1ncc(NC(=O)N2CCN(Cc3cccnc3)CC2)cc1C#N
- Source
- ZINC000932505944
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 94.38 Å2 | LogP | 1.381 |
| LogS | -2.028 | LogD | 1.484 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.025 | Pgp substrate | 0.985 |
| HIA | 0.944 | F20 % | 0.941 |
| F30 % | 0.547 | Caco-2 | -5.195 |
| MDCK | -5.397 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.904 | PPB | 77.726 |
| VD | 1.143 | Fu | 0.43 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.039 | CYP1A2 substrate | 0.72 |
| CYP2A6 substrate | 0.705 | CYP2B6 substrate | 0.712 |
| CYP2C19 inhibitor | 0.137 | CYP2C19 substrate | 0.725 |
| CYP2C8 substrate | 0.762 | CYP2C9 inhibitor | 0.264 |
| CYP2C9 substrate | 0.083 | CYP2D6 inhibitor | 0.119 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.647 |
| CYP3A4 inhibitor | 0.324 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.926 | CL | 10.212 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.408 | Hepatotoxicity | 0.956 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.549 |
| FDAMDD | 0.748 | Skin Sensitization | 0.917 |
| Carcinogenicity | 0.129 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.657 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.505 | IGC50 | 1.868 |
| LC50FM | -1.744 | LC50DM | -2.896 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.549 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.785 | NR-Aromatase | 0.028 |
| NR-ER | 0.326 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.158 | SR-ARE | 0.502 |
| SR-ATAD5 | 0.454 | SR-HSE | 0.112 |
| SR-MMP | 0.027 | SR-p53 | 0.188 |
Similar covalent drugs
No similar covalent drugs found for this compound.