Compound information
- Natural Products
- ZC1955267
- Molecular Formula
- C19H19ClN6O
- Molecular Weight
- 382.130886908 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-(6-pyrrol-1-ylpyridazin-3-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H19ClN6O/c20-15-5-1-2-6-16(15)21-19(27)26-13-11-25(12-14-26)18-8-7-17(22-23-18)24-9-3-4-10-24/h1-10H,11-14H2,(H,21,27)
- InChI Key
- NVTWZRXEYNECAC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Cl)N1CCN(c2ccc(-n3cccc3)nn2)CC1
- Source
- ZINC000077101385
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.29 Å2 | LogP | 3.282 |
| LogS | -4.293 | LogD | 3.142 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.178 | Pgp substrate | 0.042 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.937 | Caco-2 | -4.545 |
| MDCK | -4.729 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 96.882 |
| VD | 1.294 | Fu | 1.689 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.76 | CYP1A2 substrate | 0.72 |
| CYP2A6 substrate | 0.379 | CYP2B6 substrate | 0.687 |
| CYP2C19 inhibitor | 0.635 | CYP2C19 substrate | 0.541 |
| CYP2C8 substrate | 0.727 | CYP2C9 inhibitor | 0.93 |
| CYP2C9 substrate | 0.785 | CYP2D6 inhibitor | 0.267 |
| CYP2D6 substrate | 0.968 | CYP2E1 substrate | 0.589 |
| CYP3A4 inhibitor | 0.439 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.53 | CL | 3.517 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.692 | Hepatotoxicity | 0.77 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.74 |
| FDAMDD | 0.384 | Skin Sensitization | 0.358 |
| Carcinogenicity | 0.336 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.814 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.127 | IGC50 | 3.607 |
| LC50FM | -5.878 | LC50DM | -8.211 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.534 | NR-AR-LBD | 0.246 |
| NR-AhR | 0.733 | NR-Aromatase | 0.045 |
| NR-ER | 0.729 | NR-ER-LBD | 0.369 |
| NR-PPAR-gamma | 0.42 | SR-ARE | 0.883 |
| SR-ATAD5 | 0.77 | SR-HSE | 0.105 |
| SR-MMP | 0.113 | SR-p53 | 0.668 |
Similar covalent drugs
No similar covalent drugs found for this compound.