Compound information
- Natural Products
- ZC1790916
- Molecular Formula
- C18H16N4O3
- Molecular Weight
- 336.122240372 g/mol
- Structure
-
- IUPAC Name
- 4-(cyclopropanecarbonylamino)-N-(3-methylisoxazolo[5,4-b]pyridin-5-yl)benzamide
- InChI
- InChI=1S/C18H16N4O3/c1-10-15-8-14(9-19-18(15)25-22-10)21-17(24)12-4-6-13(7-5-12)20-16(23)11-2-3-11/h4-9,11H,2-3H2,1H3,(H,20,23)(H,21,24)
- InChI Key
- WDRZYUMSHYRTMA-UHFFFAOYSA-N
- SMILES
- Cc1noc2ncc(NC(=O)c3ccc(NC(=O)C4CC4)cc3)cc12
- Source
- ZINC000337643421
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 97.12 Å2 | LogP | 2.538 |
| LogS | -4.857 | LogD | 2.729 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.611 | Pgp substrate | 0.252 |
| HIA | 0.962 | F20 % | 0.983 |
| F30 % | 0.979 | Caco-2 | -4.969 |
| MDCK | -5.702 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.625 | PPB | 84.166 |
| VD | 1.01 | Fu | 1.27 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.39 | CYP1A2 substrate | 0.702 |
| CYP2A6 substrate | 0.42 | CYP2B6 substrate | 0.621 |
| CYP2C19 inhibitor | 0.141 | CYP2C19 substrate | 0.549 |
| CYP2C8 substrate | 0.642 | CYP2C9 inhibitor | 0.151 |
| CYP2C9 substrate | 0.374 | CYP2D6 inhibitor | 0.196 |
| CYP2D6 substrate | 0.713 | CYP2E1 substrate | 0.198 |
| CYP3A4 inhibitor | 0.13 | CYP3A4 substrate | 0.921 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.282 | CL | 2.763 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.826 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.065 |
| FDAMDD | 0.884 | Skin Sensitization | 0.658 |
| Carcinogenicity | 0.649 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.974 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.005 | IGC50 | 3.296 |
| LC50FM | -12.502 | LC50DM | 0.881 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.498 | NR-AR-LBD | 0.541 |
| NR-AhR | 0.926 | NR-Aromatase | 0.552 |
| NR-ER | 0.849 | NR-ER-LBD | 0.444 |
| NR-PPAR-gamma | 0.871 | SR-ARE | 0.895 |
| SR-ATAD5 | 0.826 | SR-HSE | 0.68 |
| SR-MMP | 0.799 | SR-p53 | 0.867 |
Similar covalent drugs
No similar covalent drugs found for this compound.