Compound information
- Natural Products
- ZC2200469
- Molecular Formula
- C17H19ClN4O
- Molecular Weight
- 330.124738908 g/mol
- Structure
-
- IUPAC Name
- N-(3-chlorophenyl)-4-(3-pyridylamino)piperidine-1-carboxamide
- InChI
- InChI=1S/C17H19ClN4O/c18-13-3-1-4-15(11-13)21-17(23)22-9-6-14(7-10-22)20-16-5-2-8-19-12-16/h1-5,8,11-12,14,20H,6-7,9-10H2,(H,21,23)
- InChI Key
- NKOPWLSTDOHKNC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(Cl)c1)N1CCC(Nc2cccnc2)CC1
- Source
- ZINC000069520008
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 57.26 Å2 | LogP | 3.42 |
| LogS | -3.643 | LogD | 3.066 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.838 | Pgp substrate | 0.834 |
| HIA | 0.963 | F20 % | 0.988 |
| F30 % | 0.861 | Caco-2 | -5.176 |
| MDCK | -4.806 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.306 | PPB | 85.77 |
| VD | 0.908 | Fu | 0.859 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.8 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.647 | CYP2B6 substrate | 0.648 |
| CYP2C19 inhibitor | 0.909 | CYP2C19 substrate | 0.903 |
| CYP2C8 substrate | 0.756 | CYP2C9 inhibitor | 0.459 |
| CYP2C9 substrate | 0.036 | CYP2D6 inhibitor | 0.959 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.605 |
| CYP3A4 inhibitor | 0.889 | CYP3A4 substrate | 0.956 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.562 | CL | 10.388 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.489 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.509 |
| FDAMDD | 0.581 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.029 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.816 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.624 | IGC50 | 3.075 |
| LC50FM | -0.04 | LC50DM | 1.316 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.317 | NR-AR-LBD | 0.186 |
| NR-AhR | 0.924 | NR-Aromatase | 0.55 |
| NR-ER | 0.553 | NR-ER-LBD | 0.301 |
| NR-PPAR-gamma | 0.421 | SR-ARE | 0.881 |
| SR-ATAD5 | 0.64 | SR-HSE | 0.529 |
| SR-MMP | 0.821 | SR-p53 | 0.453 |
Similar covalent drugs
No similar covalent drugs found for this compound.