Compound information
- Natural Products
- ZC3378841
- Molecular Formula
- C23H19BrN2O2S
- Molecular Weight
- 466.035060948 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-bromophenyl)sulfanylphenyl]-4-[(prop-2-enoylamino)methyl]benzamide
- InChI
- InChI=1S/C23H19BrN2O2S/c1-2-22(27)25-15-16-3-5-17(6-4-16)23(28)26-19-9-13-21(14-10-19)29-20-11-7-18(24)8-12-20/h2-14H,1,15H2,(H,25,27)(H,26,28)
- InChI Key
- VMJLISRJFZSFMQ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)cc1
- Source
- ZINC000059936186
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 5.063 |
| LogS | -6.892 | LogD | 3.449 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.934 | Pgp substrate | 0.957 |
| HIA | 0.969 | F20 % | 0.991 |
| F30 % | 0.853 | Caco-2 | -5.16 |
| MDCK | -4.994 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.049 | PPB | 98.389 |
| VD | 0.151 | Fu | 2.745 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.799 | CYP1A2 substrate | 0.769 |
| CYP2A6 substrate | 0.535 | CYP2B6 substrate | 0.575 |
| CYP2C19 inhibitor | 0.839 | CYP2C19 substrate | 0.917 |
| CYP2C8 substrate | 0.969 | CYP2C9 inhibitor | 0.845 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.438 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.388 |
| CYP3A4 inhibitor | 0.386 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.124 | CL | 1.805 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.104 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.045 | Rat Oral Acute Toxicity | 0.061 |
| FDAMDD | 0.445 | Skin Sensitization | 0.922 |
| Carcinogenicity | 0.248 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.351 | Respiratory Toxicity | 0.012 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.439 | IGC50 | 5.343 |
| LC50FM | 3.634 | LC50DM | 7.119 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.064 | NR-AR-LBD | 0.351 |
| NR-AhR | 0.822 | NR-Aromatase | 0.552 |
| NR-ER | 0.77 | NR-ER-LBD | 0.768 |
| NR-PPAR-gamma | 0.95 | SR-ARE | 0.858 |
| SR-ATAD5 | 0.796 | SR-HSE | 0.797 |
| SR-MMP | 0.957 | SR-p53 | 0.887 |
Similar covalent drugs
No similar covalent drugs found for this compound.