Compound information
- Natural Products
- ZC1728989
- Molecular Formula
- C16H13N3O2
- Molecular Weight
- 279.100776656 g/mol
- Structure
-
- IUPAC Name
- N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide
- InChI
- InChI=1S/C16H13N3O2/c1-2-15(20)19-11-4-3-5-12(10-11)21-14-7-9-18-16-13(14)6-8-17-16/h2-10H,1H2,(H,17,18)(H,19,20)
- InChI Key
- TWGXYNUNPUPABD-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(Oc2ccnc3[nH]ccc23)c1
- Source
- ZINC000061958564
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.01 Å2 | LogP | 2.911 |
| LogS | -4.251 | LogD | 2.937 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.104 | Pgp substrate | 0.004 |
| HIA | 0.954 | F20 % | 0.989 |
| F30 % | 0.358 | Caco-2 | -4.674 |
| MDCK | -4.803 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.847 | PPB | 82.421 |
| VD | 0.571 | Fu | 0.937 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.849 |
| CYP2A6 substrate | 0.433 | CYP2B6 substrate | 0.686 |
| CYP2C19 inhibitor | 0.922 | CYP2C19 substrate | 0.795 |
| CYP2C8 substrate | 0.736 | CYP2C9 inhibitor | 0.386 |
| CYP2C9 substrate | 0.025 | CYP2D6 inhibitor | 0.938 |
| CYP2D6 substrate | 0.607 | CYP2E1 substrate | 0.765 |
| CYP3A4 inhibitor | 0.499 | CYP3A4 substrate | 0.901 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.883 | CL | 6.417 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.104 | Hepatotoxicity | 0.982 |
| Mutagenicity | 0.075 | Rat Oral Acute Toxicity | 0.421 |
| FDAMDD | 0.834 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.131 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.056 | Respiratory Toxicity | 0.988 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.737 | IGC50 | 4.093 |
| LC50FM | 4.348 | LC50DM | 5.154 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.208 | NR-AR-LBD | 0.305 |
| NR-AhR | 0.85 | NR-Aromatase | 0.451 |
| NR-ER | 0.717 | NR-ER-LBD | 0.456 |
| NR-PPAR-gamma | 0.858 | SR-ARE | 0.928 |
| SR-ATAD5 | 0.753 | SR-HSE | 0.591 |
| SR-MMP | 0.33 | SR-p53 | 0.834 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.