Compound information
- Natural Products
- ZC1459977
- Molecular Formula
- C18H21FN4O
- Molecular Weight
- 328.169939512 g/mol
- Structure
-
- IUPAC Name
- 4-[(4-fluorophenyl)methyl]-N-(3-pyridyl)-1,4-diazepane-1-carboxamide
- InChI
- InChI=1S/C18H21FN4O/c19-16-6-4-15(5-7-16)14-22-9-2-10-23(12-11-22)18(24)21-17-3-1-8-20-13-17/h1,3-8,13H,2,9-12,14H2,(H,21,24)
- InChI Key
- DAHLDCKCHGXNKY-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCCN(Cc2ccc(F)cc2)CC1
- Source
- ZINC000023200150
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 | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 2.223 |
| LogS | -2.917 | LogD | 2.369 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.836 | Pgp substrate | 0.277 |
| HIA | 0.969 | F20 % | 0.989 |
| F30 % | 0.958 | Caco-2 | -4.878 |
| MDCK | -5.014 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.81 | PPB | 71.424 |
| VD | 1.3 | Fu | 0.541 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.058 | CYP1A2 substrate | 0.771 |
| CYP2A6 substrate | 0.854 | CYP2B6 substrate | 0.771 |
| CYP2C19 inhibitor | 0.588 | CYP2C19 substrate | 0.847 |
| CYP2C8 substrate | 0.881 | CYP2C9 inhibitor | 0.722 |
| CYP2C9 substrate | 0.676 | CYP2D6 inhibitor | 0.981 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.724 |
| CYP3A4 inhibitor | 0.419 | CYP3A4 substrate | 0.977 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.414 | CL | 12.376 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.863 | Hepatotoxicity | 0.736 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.811 |
| FDAMDD | 0.556 | Skin Sensitization | 0.912 |
| Carcinogenicity | 0.018 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.954 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.411 | IGC50 | 2.727 |
| LC50FM | -0.966 | LC50DM | -2.374 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.391 | NR-AR-LBD | 0.187 |
| NR-AhR | 0.712 | NR-Aromatase | 0.031 |
| NR-ER | 0.367 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.158 | SR-ARE | 0.863 |
| SR-ATAD5 | 0.322 | SR-HSE | 0.153 |
| SR-MMP | 0.025 | SR-p53 | 0.051 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.