Compound information
- Natural Products
- ZC360238
- Molecular Formula
- C16H15N7O
- Molecular Weight
- 321.1338081 g/mol
- Structure
-
- IUPAC Name
- 1-imidazo[1,2-b]pyridazin-3-yl-3-[(1-methylindazol-6-yl)methyl]urea
- InChI
- InChI=1S/C16H15N7O/c1-22-13-7-11(4-5-12(13)9-20-22)8-18-16(24)21-15-10-17-14-3-2-6-19-23(14)15/h2-7,9-10H,8H2,1H3,(H2,18,21,24)
- InChI Key
- WHWKZBZQIIYRSS-UHFFFAOYSA-N
- SMILES
- Cn1ncc2ccc(CNC(=O)Nc3cnc4cccnn34)cc21
- Source
- ZINC001875323083
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 89.14 Å2 | LogP | 1.464 |
| LogS | -3.705 | LogD | 1.726 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.637 | Pgp substrate | 0.044 |
| HIA | 0.96 | F20 % | 0.983 |
| F30 % | 0.704 | Caco-2 | -4.848 |
| MDCK | -5.201 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.888 | PPB | 92.019 |
| VD | 0.716 | Fu | 0.995 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.872 |
| CYP2A6 substrate | 0.428 | CYP2B6 substrate | 0.567 |
| CYP2C19 inhibitor | 0.439 | CYP2C19 substrate | 0.728 |
| CYP2C8 substrate | 0.601 | CYP2C9 inhibitor | 0.564 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.129 |
| CYP2D6 substrate | 0.897 | CYP2E1 substrate | 0.286 |
| CYP3A4 inhibitor | 0.732 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.799 | CL | 7.644 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.083 | Hepatotoxicity | 0.815 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.089 |
| FDAMDD | 0.913 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.811 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.535 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.734 | IGC50 | 2.643 |
| LC50FM | -10.136 | LC50DM | -4.633 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.096 | NR-AR-LBD | 0.361 |
| NR-AhR | 0.712 | NR-Aromatase | 0.065 |
| NR-ER | 0.304 | NR-ER-LBD | 0.292 |
| NR-PPAR-gamma | 0.566 | SR-ARE | 0.4 |
| SR-ATAD5 | 0.575 | SR-HSE | 0.026 |
| SR-MMP | 0.027 | SR-p53 | 0.107 |
Similar covalent drugs
No similar covalent drugs found for this compound.