Compound information
- Natural Products
- ZC2945194
- Molecular Formula
- C26H25N5O
- Molecular Weight
- 423.20591042 g/mol
- Structure
-
- IUPAC Name
- N-phenyl-4-[4-(p-tolyl)phthalazin-1-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C26H25N5O/c1-19-11-13-20(14-12-19)24-22-9-5-6-10-23(22)25(29-28-24)30-15-17-31(18-16-30)26(32)27-21-7-3-2-4-8-21/h2-14H,15-18H2,1H3,(H,27,32)
- InChI Key
- HBBNWJNWYDFGJP-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2nnc(N3CCN(C(=O)Nc4ccccc4)CC3)c3ccccc23)cc1
- Source
- ZINC000003644958
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 5 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 4.895 |
| LogS | -6.44 | LogD | 4.486 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.998 | Pgp substrate | 0.375 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.919 | Caco-2 | -4.77 |
| MDCK | -4.778 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 98.717 |
| VD | 0.999 | Fu | 1.847 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.285 | CYP1A2 substrate | 0.818 |
| CYP2A6 substrate | 0.339 | CYP2B6 substrate | 0.735 |
| CYP2C19 inhibitor | 0.912 | CYP2C19 substrate | 0.487 |
| CYP2C8 substrate | 0.794 | CYP2C9 inhibitor | 0.979 |
| CYP2C9 substrate | 0.906 | CYP2D6 inhibitor | 0.041 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.318 |
| CYP3A4 inhibitor | 0.716 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.248 | CL | 5.382 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.911 | Hepatotoxicity | 0.891 |
| Mutagenicity | 0.036 | Rat Oral Acute Toxicity | 0.087 |
| FDAMDD | 0.461 | Skin Sensitization | 0.8 |
| Carcinogenicity | 0.262 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.638 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.265 | IGC50 | 4.771 |
| LC50FM | -3.582 | LC50DM | -7.552 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.667 | NR-AR-LBD | 0.443 |
| NR-AhR | 0.869 | NR-Aromatase | 0.23 |
| NR-ER | 0.713 | NR-ER-LBD | 0.518 |
| NR-PPAR-gamma | 0.863 | SR-ARE | 0.89 |
| SR-ATAD5 | 0.774 | SR-HSE | 0.23 |
| SR-MMP | 0.86 | SR-p53 | 0.851 |
Similar covalent drugs
No similar covalent drugs found for this compound.