Compound information
- Natural Products
- ZC2023716
- Molecular Formula
- C24H24N5O3
- Molecular Weight
- 430.187914628 g/mol
- Structure
-
- IUPAC Name
- 5-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoyl-2,3,4,6-tetrahydropyridin-5-yl)pyrazole-4-carboxamide
- InChI
- InChI=1S/C24H24N5O3/c1-2-20(30)28-14-6-7-17(15-28)29-23(25)21(24(26)31)22(27-29)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18/h2-5,8-13H,1,6-7,14-15,25H2,(H2,26,31)
- InChI Key
- OYEBOAVGKUIMSB-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N1CCC[C](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1
- Source
- ZINC001560403754
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 116.47 Å2 | LogP | 2.791 |
| LogS | -3.604 | LogD | 2.473 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.962 | Pgp substrate | 0.039 |
| HIA | 0.962 | F20 % | 0.988 |
| F30 % | 0.944 | Caco-2 | -5.073 |
| MDCK | -5.047 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.033 | PPB | 95.318 |
| VD | 1.323 | Fu | 1.36 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.014 | CYP1A2 substrate | 0.614 |
| CYP2A6 substrate | 0.221 | CYP2B6 substrate | 0.588 |
| CYP2C19 inhibitor | 0.893 | CYP2C19 substrate | 0.545 |
| CYP2C8 substrate | 0.619 | CYP2C9 inhibitor | 0.925 |
| CYP2C9 substrate | 0.993 | CYP2D6 inhibitor | 0.124 |
| CYP2D6 substrate | 0.916 | CYP2E1 substrate | 0.224 |
| CYP3A4 inhibitor | 0.181 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.172 | CL | 5.885 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.803 | Hepatotoxicity | 0.816 |
| Mutagenicity | 0.798 | Rat Oral Acute Toxicity | 0.561 |
| FDAMDD | 0.675 | Skin Sensitization | 0.665 |
| Carcinogenicity | 0.959 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.088 | Respiratory Toxicity | 0.332 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.185 | IGC50 | 4.406 |
| LC50FM | 0.244 | LC50DM | -0.852 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.581 | NR-AR-LBD | 0.464 |
| NR-AhR | 0.358 | NR-Aromatase | 0.033 |
| NR-ER | 0.66 | NR-ER-LBD | 0.482 |
| NR-PPAR-gamma | 0.837 | SR-ARE | 0.903 |
| SR-ATAD5 | 0.791 | SR-HSE | 0.225 |
| SR-MMP | 0.019 | SR-p53 | 0.663 |