Inhibitor information
- Natural Products
- ZC100749
- Molecular Formula
- C12H11N7O
- Molecular Weight
- 269.102507972 g/mol
- Structure
-
- IUPAC Name
- 4-(2,4,7-triamino-5H-pteridin-6-ylidene)cyclohexa-2,5-dien-1-one
- InChI
- InChI=1S/C12H11N7O/c13-9-7(5-1-3-6(20)4-2-5)16-8-10(14)18-12(15)19-11(8)17-9/h1-4,16H,(H6,13,14,15,17,18,19)
- InChI Key
- FVVQYJRJSSHFNY-UHFFFAOYSA-N
- SMILES
- NC1=Nc2nc(N)nc(N)c2NC1=C1C=CC(=O)C=C1
- Source
- ZINC000136529412
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 145.3 | LogP | 0.226 |
| LogS | -2.41 | LogD | -0.075 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.132 |
| HIA | 0.964 | F20 % | 0.946 |
| F30 % | 0.935 | Caco-2 | -5.189 |
| MDCK | -4.747 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.017 | PPB | 70.552 |
| VD | 1.221 | Fu | 0.899 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.783 | CYP1A2 substrate | 0.486 |
| CYP2A6 substrate | 0.201 | CYP2B6 substrate | 0.523 |
| CYP2C19 inhibitor | 0.092 | CYP2C19 substrate | 0.477 |
| CYP2C8 substrate | 0.418 | CYP2C9 inhibitor | 0.038 |
| CYP2C9 substrate | 0.085 | CYP2D6 inhibitor | 0.056 |
| CYP2D6 substrate | 0.052 | CYP2E1 substrate | 0.195 |
| CYP3A4 inhibitor | 0.277 | CYP3A4 substrate | 0.034 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.444 | CL | 2.345 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.42 | Hepatotoxicity | 0.616 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.288 |
| FDAMDD | 0.869 | Skin Sensitization | 0.226 |
| Carcinogenicity | 0.466 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.618 | Respiratory Toxicity | 0.786 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.519 | IGC50 | 4.23 |
| LC50FM | 5.135 | LC50DM | 3.886 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.301 | NR-AR-LBD | 0.959 |
| NR-AhR | 0.973 | NR-Aromatase | 0.959 |
| NR-ER | 0.349 | NR-ER-LBD | 0.493 |
| NR-PPAR-gamma | 0.875 | SR-ARE | 0.928 |
| SR-ATAD5 | 0.917 | SR-HSE | 0.725 |
| SR-MMP | 0.979 | SR-p53 | 0.917 |