Compound information
- Natural Products
- ZC2602899
- Molecular Formula
- C24H22N2O2
- Molecular Weight
- 370.168127944 g/mol
- Structure
-
- IUPAC Name
- N-[(4-phenylphenyl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide
- InChI
- InChI=1S/C24H22N2O2/c1-2-23(27)25-16-18-10-14-22(15-11-18)24(28)26-17-19-8-12-21(13-9-19)20-6-4-3-5-7-20/h2-15H,1,16-17H2,(H,25,27)(H,26,28)
- InChI Key
- ORWPPCGTLIOHRL-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)NCc2ccc(-c3ccccc3)cc2)cc1
- Source
- ZINC001775996370
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 3.809 |
| LogS | -5.652 | LogD | 3.81 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.497 | Pgp substrate | 0.998 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.13 | Caco-2 | -4.924 |
| MDCK | -5.225 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 98.34 |
| VD | 0.424 | Fu | 2.05 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.887 | CYP1A2 substrate | 0.726 |
| CYP2A6 substrate | 0.446 | CYP2B6 substrate | 0.704 |
| CYP2C19 inhibitor | 0.707 | CYP2C19 substrate | 0.756 |
| CYP2C8 substrate | 0.855 | CYP2C9 inhibitor | 0.757 |
| CYP2C9 substrate | 0.942 | CYP2D6 inhibitor | 0.524 |
| CYP2D6 substrate | 0.942 | CYP2E1 substrate | 0.217 |
| CYP3A4 inhibitor | 0.669 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.217 | CL | 3.697 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.147 | Hepatotoxicity | 0.889 |
| Mutagenicity | 0.086 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.257 | Skin Sensitization | 0.566 |
| Carcinogenicity | 0.516 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.047 | Respiratory Toxicity | 0.001 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.077 | IGC50 | 5.164 |
| LC50FM | 4.221 | LC50DM | -0.446 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.178 | NR-AR-LBD | 0.303 |
| NR-AhR | 0.244 | NR-Aromatase | 0.096 |
| NR-ER | 0.779 | NR-ER-LBD | 0.644 |
| NR-PPAR-gamma | 0.923 | SR-ARE | 0.857 |
| SR-ATAD5 | 0.798 | SR-HSE | 0.334 |
| SR-MMP | 0.654 | SR-p53 | 0.499 |
Similar covalent drugs
No similar covalent drugs found for this compound.