Compound information
- Natural Products
- ZC1542584
- Molecular Formula
- C22H22FN3O3
- Molecular Weight
- 395.164519784 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C22H22FN3O3/c1-2-20(27)24-19-10-6-17(7-11-19)22(29)26-13-3-12-25(14-15-26)21(28)16-4-8-18(23)9-5-16/h2,4-11H,1,3,12-15H2,(H,24,27)
- InChI Key
- OHJDXHXVCWKXPZ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cc1
- Source
- ZINC001464862805
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 1.973 |
| LogS | -3.767 | LogD | 1.876 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.192 | Pgp substrate | 0.326 |
| HIA | 0.966 | F20 % | 0.905 |
| F30 % | 0.226 | Caco-2 | -4.689 |
| MDCK | -4.907 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.008 | PPB | 84.624 |
| VD | 1.014 | Fu | 1.751 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.645 |
| CYP2A6 substrate | 0.595 | CYP2B6 substrate | 0.65 |
| CYP2C19 inhibitor | 0.235 | CYP2C19 substrate | 0.762 |
| CYP2C8 substrate | 0.809 | CYP2C9 inhibitor | 0.188 |
| CYP2C9 substrate | 0.853 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.616 |
| CYP3A4 inhibitor | 0.038 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.249 | CL | 1.142 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.046 | Hepatotoxicity | 0.731 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.12 |
| FDAMDD | 0.473 | Skin Sensitization | 0.749 |
| Carcinogenicity | 0.28 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.354 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.28 | IGC50 | 3.35 |
| LC50FM | -11.472 | LC50DM | -5.352 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.473 | NR-AR-LBD | 0.26 |
| NR-AhR | 0.597 | NR-Aromatase | 0.024 |
| NR-ER | 0.766 | NR-ER-LBD | 0.61 |
| NR-PPAR-gamma | 0.48 | SR-ARE | 0.844 |
| SR-ATAD5 | 0.751 | SR-HSE | 0.229 |
| SR-MMP | 0.179 | SR-p53 | 0.636 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.