Compound information
- Natural Products
- ZC3270523
- Molecular Formula
- C26H26N6O2S
- Molecular Weight
- 486.183795072 g/mol
- Structure
-
- IUPAC Name
- N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
- InChI
- InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)
- InChI Key
- FDMQDKQUTRLUBU-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1
- Source
- ZINC000198970879
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 35 | Ring Count | 5 |
| Heteroatom Count | 9 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 82.62 Å2 | LogP | 5.055 |
| LogS | -5.658 | LogD | 4.28 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.843 | Pgp substrate | 0.182 |
| HIA | 0.892 | F20 % | 0.979 |
| F30 % | 0.213 | Caco-2 | -4.847 |
| MDCK | -5.022 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.025 | PPB | 94.232 |
| VD | 1.731 | Fu | 1.793 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.517 | CYP1A2 substrate | 0.761 |
| CYP2A6 substrate | 0.185 | CYP2B6 substrate | 0.643 |
| CYP2C19 inhibitor | 0.483 | CYP2C19 substrate | 0.745 |
| CYP2C8 substrate | 0.897 | CYP2C9 inhibitor | 0.153 |
| CYP2C9 substrate | 0.086 | CYP2D6 inhibitor | 0.577 |
| CYP2D6 substrate | 0.835 | CYP2E1 substrate | 0.19 |
| CYP3A4 inhibitor | 0.633 | CYP3A4 substrate | 0.945 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.244 | CL | 5.843 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.451 | Hepatotoxicity | 0.936 |
| Mutagenicity | 0.466 | Rat Oral Acute Toxicity | 0.058 |
| FDAMDD | 0.805 | Skin Sensitization | 0.714 |
| Carcinogenicity | 0.518 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.98 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.725 | IGC50 | 4.302 |
| LC50FM | -1.122 | LC50DM | -1.23 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.631 | NR-AR-LBD | 0.617 |
| NR-AhR | 0.952 | NR-Aromatase | 0.078 |
| NR-ER | 0.71 | NR-ER-LBD | 0.658 |
| NR-PPAR-gamma | 0.91 | SR-ARE | 0.96 |
| SR-ATAD5 | 0.918 | SR-HSE | 0.799 |
| SR-MMP | 0.947 | SR-p53 | 0.927 |