Compound information
- Natural Products
- ZC2683998
- Molecular Formula
- C21H22BrN3O2
- Molecular Weight
- 427.089539044 g/mol
- Structure
-
- IUPAC Name
- N-(5-bromo-2-pyrrolidin-1-yl-phenyl)-4-[(prop-2-enoylamino)methyl]benzamide
- InChI
- InChI=1S/C21H22BrN3O2/c1-2-20(26)23-14-15-5-7-16(8-6-15)21(27)24-18-13-17(22)9-10-19(18)25-11-3-4-12-25/h2,5-10,13H,1,3-4,11-12,14H2,(H,23,26)(H,24,27)
- InChI Key
- UGSUNZJPDZXRCE-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)Nc2cc(Br)ccc2N2CCCC2)cc1
- Source
- ZINC000764059833
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 61.44 Å2 | LogP | 4.204 |
| LogS | -5.807 | LogD | 3.44 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.418 | Pgp substrate | 0.986 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.601 | Caco-2 | -5.296 |
| MDCK | -5.19 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.256 | PPB | 96.875 |
| VD | 0.652 | Fu | 1.642 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.926 | CYP1A2 substrate | 0.75 |
| CYP2A6 substrate | 0.57 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.798 | CYP2C19 substrate | 0.853 |
| CYP2C8 substrate | 0.894 | CYP2C9 inhibitor | 0.54 |
| CYP2C9 substrate | 0.471 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.747 |
| CYP3A4 inhibitor | 0.499 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.448 | CL | 1.264 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.703 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.048 | Rat Oral Acute Toxicity | 0.074 |
| FDAMDD | 0.425 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.421 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.143 | Respiratory Toxicity | 0.01 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.31 | IGC50 | 4.858 |
| LC50FM | 3.293 | LC50DM | 5.297 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.29 | NR-AR-LBD | 0.484 |
| NR-AhR | 0.622 | NR-Aromatase | 0.117 |
| NR-ER | 0.629 | NR-ER-LBD | 0.543 |
| NR-PPAR-gamma | 0.928 | SR-ARE | 0.896 |
| SR-ATAD5 | 0.826 | SR-HSE | 0.666 |
| SR-MMP | 0.821 | SR-p53 | 0.826 |
Similar covalent drugs
No similar covalent drugs found for this compound.