Compound information
- Natural Products
- ZC2900734
- Molecular Formula
- C25H23N5O
- Molecular Weight
- 409.190260356 g/mol
- Structure
-
- IUPAC Name
- N-phenyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C25H23N5O/c31-25(26-20-11-5-2-6-12-20)30-17-15-29(16-18-30)24-22-14-8-7-13-21(22)23(27-28-24)19-9-3-1-4-10-19/h1-14H,15-18H2,(H,26,31)
- InChI Key
- VBFOWBUNUZEIRT-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
- Source
- ZINC000001113275
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | 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 | 4.417 |
| LogS | -6.178 | LogD | 4.207 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.993 | Pgp substrate | 0.093 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.861 | Caco-2 | -4.993 |
| MDCK | -4.87 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.013 | PPB | 98.888 |
| VD | 1.162 | Fu | 1.636 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.849 | CYP1A2 substrate | 0.778 |
| CYP2A6 substrate | 0.314 | CYP2B6 substrate | 0.758 |
| CYP2C19 inhibitor | 0.943 | CYP2C19 substrate | 0.407 |
| CYP2C8 substrate | 0.649 | CYP2C9 inhibitor | 0.991 |
| CYP2C9 substrate | 0.333 | CYP2D6 inhibitor | 0.145 |
| CYP2D6 substrate | 0.97 | CYP2E1 substrate | 0.398 |
| CYP3A4 inhibitor | 0.508 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.356 | CL | 5.667 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.887 | Hepatotoxicity | 0.911 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.065 |
| FDAMDD | 0.204 | Skin Sensitization | 0.788 |
| Carcinogenicity | 0.102 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.853 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.17 | IGC50 | 4.522 |
| LC50FM | -2.336 | LC50DM | -7.116 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.698 | NR-AR-LBD | 0.437 |
| NR-AhR | 0.893 | NR-Aromatase | 0.105 |
| NR-ER | 0.736 | NR-ER-LBD | 0.494 |
| NR-PPAR-gamma | 0.844 | SR-ARE | 0.895 |
| SR-ATAD5 | 0.772 | SR-HSE | 0.232 |
| SR-MMP | 0.852 | SR-p53 | 0.842 |
Similar covalent drugs
No similar covalent drugs found for this compound.