Compound information
- Natural Products
- ZC1947577
- Molecular Formula
- C22H22ClN3O3
- Molecular Weight
- 411.134969244 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(4-chlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C22H22ClN3O3/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
- FQGMHZCKKRYJJE-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(=O)N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
- Source
- ZINC001464439825
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 | 2.564 |
| LogS | -4.067 | LogD | 2.545 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.085 | Pgp substrate | 0.323 |
| HIA | 0.968 | F20 % | 0.793 |
| F30 % | 0.075 | Caco-2 | -4.705 |
| MDCK | -4.914 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 92.777 |
| VD | 0.901 | Fu | 1.837 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.653 |
| CYP2A6 substrate | 0.612 | CYP2B6 substrate | 0.649 |
| CYP2C19 inhibitor | 0.304 | CYP2C19 substrate | 0.784 |
| CYP2C8 substrate | 0.822 | CYP2C9 inhibitor | 0.188 |
| CYP2C9 substrate | 0.911 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.639 |
| CYP3A4 inhibitor | 0.063 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.392 | CL | 1.299 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.103 | Hepatotoxicity | 0.634 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.081 |
| FDAMDD | 0.398 | Skin Sensitization | 0.61 |
| Carcinogenicity | 0.166 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.245 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.385 | IGC50 | 3.876 |
| LC50FM | -8.848 | LC50DM | -5.187 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.391 | NR-AR-LBD | 0.275 |
| NR-AhR | 0.636 | NR-Aromatase | 0.025 |
| NR-ER | 0.763 | NR-ER-LBD | 0.661 |
| NR-PPAR-gamma | 0.467 | SR-ARE | 0.855 |
| SR-ATAD5 | 0.768 | SR-HSE | 0.381 |
| SR-MMP | 0.2 | SR-p53 | 0.73 |
Similar covalent drugs
No similar covalent drugs found for this compound.