Compound information
- Natural Products
- ZC1847063
- Molecular Formula
- C19H17BrN2O2
- Molecular Weight
- 384.047339884 g/mol
- Structure
-
- IUPAC Name
- N-[[4-(6-bromoindoline-1-carbonyl)phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C19H17BrN2O2/c1-2-18(23)21-12-13-3-5-15(6-4-13)19(24)22-10-9-14-7-8-16(20)11-17(14)22/h2-8,11H,1,9-10,12H2,(H,21,23)
- InChI Key
- ZCDRLXQQRFLNLQ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)N2CCc3ccc(Br)cc32)cc1
- Source
- ZINC000112265616
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 49.41 Å2 | LogP | 3.44 |
| LogS | -4.879 | LogD | 3.224 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.987 | Pgp substrate | 0.924 |
| HIA | 0.96 | F20 % | 0.966 |
| F30 % | 0.336 | Caco-2 | -5.05 |
| MDCK | -4.879 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.14 | PPB | 98.751 |
| VD | 0.412 | Fu | 1.794 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.952 | CYP1A2 substrate | 0.759 |
| CYP2A6 substrate | 0.386 | CYP2B6 substrate | 0.719 |
| CYP2C19 inhibitor | 0.808 | CYP2C19 substrate | 0.857 |
| CYP2C8 substrate | 0.878 | CYP2C9 inhibitor | 0.307 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.423 |
| CYP2D6 substrate | 0.91 | CYP2E1 substrate | 0.237 |
| CYP3A4 inhibitor | 0.419 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.297 | CL | 0.394 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.076 | Hepatotoxicity | 0.918 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.079 |
| FDAMDD | 0.49 | Skin Sensitization | 0.926 |
| Carcinogenicity | 0.635 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.055 | Respiratory Toxicity | 0.01 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.6 | IGC50 | 4.258 |
| LC50FM | 2.85 | LC50DM | 2.658 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.299 | NR-AR-LBD | 0.331 |
| NR-AhR | 0.589 | NR-Aromatase | 0.066 |
| NR-ER | 0.615 | NR-ER-LBD | 0.577 |
| NR-PPAR-gamma | 0.88 | SR-ARE | 0.771 |
| SR-ATAD5 | 0.732 | SR-HSE | 0.35 |
| SR-MMP | 0.269 | SR-p53 | 0.752 |
Similar covalent drugs
No similar covalent drugs found for this compound.