Compound information
- Natural Products
- ZC610259
- Molecular Formula
- C18H22N4O4
- Molecular Weight
- 358.164105184 g/mol
- Structure
-
- IUPAC Name
- (E)-4-(dimethylamino)-N-[4-oxo-7-[(3S)-tetrahydrofuran-3-yl]oxy-1H-quinazolin-6-yl]but-2-enamide
- InChI
- InChI=1S/C18H22N4O4/c1-22(2)6-3-4-17(23)21-15-8-13-14(19-11-20-18(13)24)9-16(15)26-12-5-7-25-10-12/h3-4,8-9,11-12H,5-7,10H2,1-2H3,(H,21,23)(H,19,20,24)/b4-3+/t12-/m0/s1
- InChI Key
- GSUSIQVMAQBROU-PCAWENJQSA-N
- SMILES
- CN(C)C/C=C/C(=O)Nc1cc2c(=O)nc[nH]c2cc1O[C@H]1CCOC1
- Source
- ZINC000219131240
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 96.55 Å2 | LogP | 0.333 |
| LogS | -3.297 | LogD | 1.121 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.449 | Pgp substrate | 0.095 |
| HIA | 0.848 | F20 % | 0.974 |
| F30 % | 0.143 | Caco-2 | -5.064 |
| MDCK | -4.677 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.091 | PPB | 16.154 |
| VD | 1.361 | Fu | 0.229 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.818 |
| CYP2A6 substrate | 0.718 | CYP2B6 substrate | 0.709 |
| CYP2C19 inhibitor | 0.015 | CYP2C19 substrate | 0.852 |
| CYP2C8 substrate | 0.816 | CYP2C9 inhibitor | 0.038 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.838 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.746 | CL | 9.593 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.509 |
| Mutagenicity | 0.203 | Rat Oral Acute Toxicity | 0.214 |
| FDAMDD | 0.379 | Skin Sensitization | 0.032 |
| Carcinogenicity | 0.329 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.109 | Respiratory Toxicity | 0.181 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.7 | IGC50 | 2.163 |
| LC50FM | -5.668 | LC50DM | 3.077 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.106 | NR-AR-LBD | 0.459 |
| NR-AhR | 0.281 | NR-Aromatase | 0.059 |
| NR-ER | 0.244 | NR-ER-LBD | 0.365 |
| NR-PPAR-gamma | 0.395 | SR-ARE | 0.259 |
| SR-ATAD5 | 0.688 | SR-HSE | 0.503 |
| SR-MMP | 0.018 | SR-p53 | 0.686 |