Compound information
- Natural Products
- ZC1554900
- Molecular Formula
- C20H21N7O
- Molecular Weight
- 375.180758292 g/mol
- Structure
-
- IUPAC Name
- N-phenyl-4-[6-(3-pyridylamino)pyridazin-3-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C20H21N7O/c28-20(23-16-5-2-1-3-6-16)27-13-11-26(12-14-27)19-9-8-18(24-25-19)22-17-7-4-10-21-15-17/h1-10,15H,11-14H2,(H,22,24)(H,23,28)
- InChI Key
- MRFAVFPWHCAJGD-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1
- Source
- ZINC000011697666
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 86.28 Å2 | LogP | 2.618 |
| LogS | -3.684 | LogD | 2.584 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.101 | Pgp substrate | 0.162 |
| HIA | 0.964 | F20 % | 0.938 |
| F30 % | 0.373 | Caco-2 | -5.008 |
| MDCK | -5.766 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.029 | PPB | 96.107 |
| VD | 0.957 | Fu | 1.484 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.833 | CYP1A2 substrate | 0.723 |
| CYP2A6 substrate | 0.44 | CYP2B6 substrate | 0.607 |
| CYP2C19 inhibitor | 0.571 | CYP2C19 substrate | 0.608 |
| CYP2C8 substrate | 0.76 | CYP2C9 inhibitor | 0.816 |
| CYP2C9 substrate | 0.307 | CYP2D6 inhibitor | 0.759 |
| CYP2D6 substrate | 0.949 | CYP2E1 substrate | 0.675 |
| CYP3A4 inhibitor | 0.573 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.821 | CL | 6.396 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.696 | Hepatotoxicity | 0.611 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.709 |
| FDAMDD | 0.39 | Skin Sensitization | 0.726 |
| Carcinogenicity | 0.328 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.967 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.561 | IGC50 | 3.368 |
| LC50FM | -7.379 | LC50DM | -9.155 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.566 | NR-AR-LBD | 0.261 |
| NR-AhR | 0.913 | NR-Aromatase | 0.112 |
| NR-ER | 0.825 | NR-ER-LBD | 0.314 |
| NR-PPAR-gamma | 0.385 | SR-ARE | 0.92 |
| SR-ATAD5 | 0.787 | SR-HSE | 0.392 |
| SR-MMP | 0.722 | SR-p53 | 0.743 |
Similar covalent drugs
No similar covalent drugs found for this compound.