Compound information
- Natural Products
- ZC1796945
- Molecular Formula
- C17H14ClN3O4
- Molecular Weight
- 359.067283608 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-(cyclopropylcarbamoyl)phenyl]-5-nitro-benzamide
- InChI
- InChI=1S/C17H14ClN3O4/c18-15-7-6-13(21(24)25)9-14(15)17(23)20-12-3-1-2-10(8-12)16(22)19-11-4-5-11/h1-3,6-9,11H,4-5H2,(H,19,22)(H,20,23)
- InChI Key
- PKMGCELBZBKGMG-UHFFFAOYSA-N
- SMILES
- O=C(NC1CC1)c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1
- Source
- ZINC000009217710
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 101.34 Å2 | LogP | 3.096 |
| LogS | -4.698 | LogD | 2.853 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.1 | Pgp substrate | 0.891 |
| HIA | 0.97 | F20 % | 0.992 |
| F30 % | 0.967 | Caco-2 | -5.219 |
| MDCK | -5.425 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 87.477 |
| VD | 0.826 | Fu | 1.019 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.742 | CYP1A2 substrate | 0.741 |
| CYP2A6 substrate | 0.704 | CYP2B6 substrate | 0.693 |
| CYP2C19 inhibitor | 0.79 | CYP2C19 substrate | 0.892 |
| CYP2C8 substrate | 0.775 | CYP2C9 inhibitor | 0.952 |
| CYP2C9 substrate | 0.041 | CYP2D6 inhibitor | 0.793 |
| CYP2D6 substrate | 0.58 | CYP2E1 substrate | 0.211 |
| CYP3A4 inhibitor | 0.736 | CYP3A4 substrate | 0.818 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.141 | CL | 0.669 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.962 |
| Mutagenicity | 0.999 | Rat Oral Acute Toxicity | 0.066 |
| FDAMDD | 0.501 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.563 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.039 | Respiratory Toxicity | 0.53 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.858 | IGC50 | 4.219 |
| LC50FM | 3.078 | LC50DM | 4.189 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.623 | NR-AR-LBD | 0.359 |
| NR-AhR | 0.937 | NR-Aromatase | 0.651 |
| NR-ER | 0.791 | NR-ER-LBD | 0.66 |
| NR-PPAR-gamma | 0.813 | SR-ARE | 0.887 |
| SR-ATAD5 | 0.768 | SR-HSE | 0.726 |
| SR-MMP | 0.964 | SR-p53 | 0.841 |
Similar covalent drugs
No similar covalent drugs found for this compound.