Compound information
- Natural Products
- ZC3569516
- Molecular Formula
- C29H32ClN7O2
- Molecular Weight
- 545.230600944 g/mol
- Structure
-
- IUPAC Name
- N-[5-[[5-chloro-6-(2-naphthylimino)-1H-pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-phenyl]prop-2-enamide
- InChI
- InChI=1S/C29H32ClN7O2/c1-6-27(38)33-23-16-24(26(39-5)17-25(23)37(4)14-13-36(2)3)34-29-31-18-22(30)28(35-29)32-21-12-11-19-9-7-8-10-20(19)15-21/h6-12,15-18H,1,13-14H2,2-5H3,(H,33,38)(H2,31,32,34,35)
- InChI Key
- QHPVTCLSVVUPOF-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(Nc2ncc(Cl)c(=Nc3ccc4ccccc4c3)[nH]2)c(OC)cc1N(C)CCN(C)C
- Source
- ZINC001965930797
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 39 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 10 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 97.88 Å2 | LogP | 4.977 |
| LogS | -5.208 | LogD | 4.14 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.117 | Pgp substrate | 0.943 |
| HIA | 0.956 | F20 % | 0.99 |
| F30 % | 0.725 | Caco-2 | -4.938 |
| MDCK | -5.178 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.036 | PPB | 99.932 |
| VD | 1.201 | Fu | 1.793 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.506 | CYP1A2 substrate | 0.781 |
| CYP2A6 substrate | 0.506 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.232 | CYP2C19 substrate | 0.932 |
| CYP2C8 substrate | 0.939 | CYP2C9 inhibitor | 0.042 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.419 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.733 |
| CYP3A4 inhibitor | 0.348 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.186 | CL | 5.209 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.808 | Hepatotoxicity | 0.984 |
| Mutagenicity | 0.143 | Rat Oral Acute Toxicity | 0.131 |
| FDAMDD | 0.834 | Skin Sensitization | 0.942 |
| Carcinogenicity | 0.154 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.984 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.224 | IGC50 | 4.102 |
| LC50FM | 0.124 | LC50DM | 0.825 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.42 | NR-AR-LBD | 0.738 |
| NR-AhR | 0.981 | NR-Aromatase | 0.583 |
| NR-ER | 0.658 | NR-ER-LBD | 0.605 |
| NR-PPAR-gamma | 0.913 | SR-ARE | 0.952 |
| SR-ATAD5 | 0.919 | SR-HSE | 0.779 |
| SR-MMP | 0.948 | SR-p53 | 0.956 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.