Compound information
- Natural Products
- ZC2667982
- Molecular Formula
- C24H23N5O2
- Molecular Weight
- 413.185174976 g/mol
- Structure
-
- IUPAC Name
- 4-[(4-cyanophenyl)methyl]-N-(2-phenoxy-3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C24H23N5O2/c25-17-19-8-10-20(11-9-19)18-28-13-15-29(16-14-28)24(30)27-22-7-4-12-26-23(22)31-21-5-2-1-3-6-21/h1-12H,13-16,18H2,(H,27,30)
- InChI Key
- LCZHSZUCNRGRSP-UHFFFAOYSA-N
- SMILES
- N#Cc1ccc(CN2CCN(C(=O)Nc3cccnc3Oc3ccccc3)CC2)cc1
- Source
- ZINC000048344190
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 81.49 Å2 | LogP | 3.406 |
| LogS | -4.595 | LogD | 3.395 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.418 | Pgp substrate | 0.887 |
| HIA | 0.953 | F20 % | 0.987 |
| F30 % | 0.912 | Caco-2 | -4.842 |
| MDCK | -5.471 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.365 | PPB | 80.106 |
| VD | 1.266 | Fu | 1.467 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.394 | CYP1A2 substrate | 0.722 |
| CYP2A6 substrate | 0.491 | CYP2B6 substrate | 0.658 |
| CYP2C19 inhibitor | 0.508 | CYP2C19 substrate | 0.596 |
| CYP2C8 substrate | 0.747 | CYP2C9 inhibitor | 0.958 |
| CYP2C9 substrate | 0.314 | CYP2D6 inhibitor | 0.219 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.648 |
| CYP3A4 inhibitor | 0.266 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.583 | CL | 10.346 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.795 | Hepatotoxicity | 0.428 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.688 |
| FDAMDD | 0.579 | Skin Sensitization | 0.975 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.434 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.112 | IGC50 | 4.068 |
| LC50FM | 2.795 | LC50DM | -5.769 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.395 | NR-AR-LBD | 0.234 |
| NR-AhR | 0.621 | NR-Aromatase | 0.09 |
| NR-ER | 0.381 | NR-ER-LBD | 0.367 |
| NR-PPAR-gamma | 0.227 | SR-ARE | 0.862 |
| SR-ATAD5 | 0.461 | SR-HSE | 0.196 |
| SR-MMP | 0.123 | SR-p53 | 0.24 |
Similar covalent drugs
No similar covalent drugs found for this compound.