Compound information
- Natural Products
- ZC1040474
- Molecular Formula
- C20H20N4O3
- Molecular Weight
- 364.1535405 g/mol
- Structure
-
- IUPAC Name
- N-(1,3-dioxoisoindolin-5-yl)-4-(3-pyridylmethyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C20H20N4O3/c25-18-16-4-3-15(11-17(16)19(26)23-18)22-20(27)24-8-5-13(6-9-24)10-14-2-1-7-21-12-14/h1-4,7,11-13H,5-6,8-10H2,(H,22,27)(H,23,25,26)
- InChI Key
- POHQABIYLKFJFY-UHFFFAOYSA-N
- SMILES
- O=C1NC(=O)c2cc(NC(=O)N3CCC(Cc4cccnc4)CC3)ccc21
- Source
- ZINC000095457611
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 91.4 Å2 | LogP | 2.452 |
| LogS | -4.04 | LogD | 2.134 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.091 | Pgp substrate | 0.926 |
| HIA | 0.955 | F20 % | 0.979 |
| F30 % | 0.912 | Caco-2 | -5.254 |
| MDCK | -5.699 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.384 | PPB | 75.052 |
| VD | 0.863 | Fu | 1.063 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.323 | CYP1A2 substrate | 0.62 |
| CYP2A6 substrate | 0.388 | CYP2B6 substrate | 0.664 |
| CYP2C19 inhibitor | 0.608 | CYP2C19 substrate | 0.659 |
| CYP2C8 substrate | 0.621 | CYP2C9 inhibitor | 0.909 |
| CYP2C9 substrate | 0.081 | CYP2D6 inhibitor | 0.216 |
| CYP2D6 substrate | 0.817 | CYP2E1 substrate | 0.357 |
| CYP3A4 inhibitor | 0.652 | CYP3A4 substrate | 0.962 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.645 | CL | 1.446 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.074 | Hepatotoxicity | 0.59 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.088 |
| FDAMDD | 0.629 | Skin Sensitization | 0.819 |
| Carcinogenicity | 0.485 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.241 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.074 | IGC50 | 3.283 |
| LC50FM | -9.345 | LC50DM | -2.568 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.363 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.883 | NR-Aromatase | 0.136 |
| NR-ER | 0.531 | NR-ER-LBD | 0.403 |
| NR-PPAR-gamma | 0.807 | SR-ARE | 0.867 |
| SR-ATAD5 | 0.712 | SR-HSE | 0.387 |
| SR-MMP | 0.706 | SR-p53 | 0.762 |
Similar covalent drugs
No similar covalent drugs found for this compound.