Compound information
- Natural Products
- ZC852864
- Molecular Formula
- C18H19N5O
- Molecular Weight
- 321.158960228 g/mol
- Structure
-
- IUPAC Name
- N-(4-cyanophenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H19N5O/c19-12-15-3-5-17(6-4-15)21-18(24)23-10-8-22(9-11-23)14-16-2-1-7-20-13-16/h1-7,13H,8-11,14H2,(H,21,24)
- InChI Key
- GCIMOSQMVXXQTG-UHFFFAOYSA-N
- SMILES
- N#Cc1ccc(NC(=O)N2CCN(Cc3cccnc3)CC2)cc1
- Source
- ZINC000032779427
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.26 Å2 | LogP | 1.265 |
| LogS | -2.564 | LogD | 1.769 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.162 | Pgp substrate | 0.809 |
| HIA | 0.963 | F20 % | 0.982 |
| F30 % | 0.902 | Caco-2 | -4.779 |
| MDCK | -5.336 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.539 | PPB | 58.936 |
| VD | 0.895 | Fu | 0.54 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.037 | CYP1A2 substrate | 0.716 |
| CYP2A6 substrate | 0.751 | CYP2B6 substrate | 0.657 |
| CYP2C19 inhibitor | 0.258 | CYP2C19 substrate | 0.705 |
| CYP2C8 substrate | 0.814 | CYP2C9 inhibitor | 0.596 |
| CYP2C9 substrate | 0.29 | CYP2D6 inhibitor | 0.121 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.862 |
| CYP3A4 inhibitor | 0.081 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.844 | CL | 11.487 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.86 | Hepatotoxicity | 0.916 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.724 |
| FDAMDD | 0.715 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.037 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.442 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.132 | IGC50 | 2.688 |
| LC50FM | -0.207 | LC50DM | -5.361 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.428 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.565 | NR-Aromatase | 0.053 |
| NR-ER | 0.31 | NR-ER-LBD | 0.346 |
| NR-PPAR-gamma | 0.184 | SR-ARE | 0.647 |
| SR-ATAD5 | 0.395 | SR-HSE | 0.129 |
| SR-MMP | 0.018 | SR-p53 | 0.148 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.