Compound information
- Natural Products
- ZC3547744
- Molecular Formula
- C33H37N7O3
- Molecular Weight
- 579.295788044 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[[4-[[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C33H37N7O3/c1-23-7-12-27(20-29(23)38-31-35-15-13-28(37-31)26-6-5-14-34-21-26)36-30(41)25-10-8-24(9-11-25)22-39-16-18-40(19-17-39)32(42)43-33(2,3)4/h5-15,20-21H,16-19,22H2,1-4H3,(H,36,41)(H,35,37,38)
- InChI Key
- PNYCXPQYRFQURW-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Source
- ZINC000072130510
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 43 | Ring Count | 5 |
| Heteroatom Count | 10 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 112.58 Å2 | LogP | 4.676 |
| LogS | -4.396 | LogD | 4.126 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.916 |
| HIA | 0.966 | F20 % | 0.963 |
| F30 % | 0.948 | Caco-2 | -5.355 |
| MDCK | -5.456 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.011 | PPB | 95.529 |
| VD | 1.696 | Fu | 1.929 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.652 | CYP1A2 substrate | 0.705 |
| CYP2A6 substrate | 0.207 | CYP2B6 substrate | 0.7 |
| CYP2C19 inhibitor | 0.554 | CYP2C19 substrate | 0.835 |
| CYP2C8 substrate | 0.876 | CYP2C9 inhibitor | 0.833 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.904 |
| CYP2D6 substrate | 0.863 | CYP2E1 substrate | 0.241 |
| CYP3A4 inhibitor | 0.939 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.173 | CL | 5.004 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.492 | Hepatotoxicity | 0.85 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.559 |
| FDAMDD | 0.63 | Skin Sensitization | 0.645 |
| Carcinogenicity | 0.564 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.986 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.335 | IGC50 | 4.509 |
| LC50FM | -5.02 | LC50DM | -3.945 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.412 | NR-AR-LBD | 0.346 |
| NR-AhR | 0.924 | NR-Aromatase | 0.651 |
| NR-ER | 0.706 | NR-ER-LBD | 0.747 |
| NR-PPAR-gamma | 0.547 | SR-ARE | 0.905 |
| SR-ATAD5 | 0.633 | SR-HSE | 0.797 |
| SR-MMP | 0.906 | SR-p53 | 0.767 |
Similar covalent drugs
No similar covalent drugs found for this compound.