Compound information
- Natural Products
- ZC616513
- Molecular Formula
- C22H22N6O3
- Molecular Weight
- 418.175338564 g/mol
- Structure
-
- IUPAC Name
- 1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1
- InChI Key
- KEIPNCCJPRMIAX-HNNXBMFYSA-N
- SMILES
- C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
- Source
- ZINC000207800318
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 108.39 Å2 | LogP | 2.921 |
| LogS | -4.214 | LogD | 3.129 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.604 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.963 | Caco-2 | -5.636 |
| MDCK | -5.06 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.81 | PPB | 97.34 |
| VD | 1.077 | Fu | 1.749 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.605 | CYP1A2 substrate | 0.758 |
| CYP2A6 substrate | 0.16 | CYP2B6 substrate | 0.182 |
| CYP2C19 inhibitor | 0.437 | CYP2C19 substrate | 0.674 |
| CYP2C8 substrate | 0.292 | CYP2C9 inhibitor | 0.212 |
| CYP2C9 substrate | 0.288 | CYP2D6 inhibitor | 0.062 |
| CYP2D6 substrate | 0.322 | CYP2E1 substrate | 0.081 |
| CYP3A4 inhibitor | 0.718 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.472 | CL | 8.035 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.992 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.681 | Rat Oral Acute Toxicity | 0.575 |
| FDAMDD | 0.962 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.995 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.024 | Respiratory Toxicity | 0.95 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.165 | IGC50 | 6.144 |
| LC50FM | -7.277 | LC50DM | 0.249 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.494 | NR-AR-LBD | 0.881 |
| NR-AhR | 0.604 | NR-Aromatase | 0.098 |
| NR-ER | 0.441 | NR-ER-LBD | 0.363 |
| NR-PPAR-gamma | 0.747 | SR-ARE | 0.973 |
| SR-ATAD5 | 0.88 | SR-HSE | 0.082 |
| SR-MMP | 0.015 | SR-p53 | 0.87 |