Compound information
- Natural Products
- ZC2707175
- Molecular Formula
- C24H22N6O
- Molecular Weight
- 410.185509324 g/mol
- Structure
-
- IUPAC Name
- N-phenyl-4-[2-(3-pyridyl)quinazolin-4-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C24H22N6O/c31-24(26-19-8-2-1-3-9-19)30-15-13-29(14-16-30)23-20-10-4-5-11-21(20)27-22(28-23)18-7-6-12-25-17-18/h1-12,17H,13-16H2,(H,26,31)
- InChI Key
- GQWRLQGTQARYKP-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1
- Source
- ZINC000008705268
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 5 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.25 Å2 | LogP | 3.932 |
| LogS | -5.111 | LogD | 3.895 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.96 | Pgp substrate | 0.06 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.966 | Caco-2 | -4.957 |
| MDCK | -5.338 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.019 | PPB | 100.187 |
| VD | 1.195 | Fu | 1.596 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.805 |
| CYP2A6 substrate | 0.21 | CYP2B6 substrate | 0.69 |
| CYP2C19 inhibitor | 0.922 | CYP2C19 substrate | 0.491 |
| CYP2C8 substrate | 0.671 | CYP2C9 inhibitor | 0.977 |
| CYP2C9 substrate | 0.152 | CYP2D6 inhibitor | 0.52 |
| CYP2D6 substrate | 0.958 | CYP2E1 substrate | 0.423 |
| CYP3A4 inhibitor | 0.977 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.602 | CL | 6.109 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.895 | Hepatotoxicity | 0.535 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.4 |
| FDAMDD | 0.429 | Skin Sensitization | 0.396 |
| Carcinogenicity | 0.241 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.962 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.416 | IGC50 | 3.891 |
| LC50FM | -3.584 | LC50DM | -7.747 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.681 | NR-AR-LBD | 0.634 |
| NR-AhR | 0.953 | NR-Aromatase | 0.112 |
| NR-ER | 0.701 | NR-ER-LBD | 0.472 |
| NR-PPAR-gamma | 0.877 | SR-ARE | 0.888 |
| SR-ATAD5 | 0.842 | SR-HSE | 0.368 |
| SR-MMP | 0.826 | SR-p53 | 0.9 |
Similar covalent drugs
No similar covalent drugs found for this compound.