Compound information
- Natural Products
- ZC1797451
- Molecular Formula
- C17H14ClN3O4
- Molecular Weight
- 359.067283608 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-(cyclopropylcarbamoyl)phenyl]-5-nitro-benzamide
- InChI
- InChI=1S/C17H14ClN3O4/c18-14-8-7-11(21(24)25)9-13(14)17(23)20-15-4-2-1-3-12(15)16(22)19-10-5-6-10/h1-4,7-10H,5-6H2,(H,19,22)(H,20,23)
- InChI Key
- PAKUXYNCDDQPCU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1C(=O)NC1CC1)c1cc([N+](=O)[O-])ccc1Cl
- Source
- ZINC000009613628
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 | 3.27 |
| LogS | -5.02 | LogD | 2.759 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.103 | Pgp substrate | 0.373 |
| HIA | 0.97 | F20 % | 0.995 |
| F30 % | 0.978 | Caco-2 | -4.821 |
| MDCK | -4.92 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.026 | PPB | 88.847 |
| VD | 1.257 | Fu | 0.978 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.672 | CYP1A2 substrate | 0.76 |
| CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.723 |
| CYP2C19 inhibitor | 0.562 | CYP2C19 substrate | 0.881 |
| CYP2C8 substrate | 0.717 | CYP2C9 inhibitor | 0.543 |
| CYP2C9 substrate | 0.397 | CYP2D6 inhibitor | 0.07 |
| CYP2D6 substrate | 0.592 | CYP2E1 substrate | 0.322 |
| CYP3A4 inhibitor | 0.742 | CYP3A4 substrate | 0.927 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.143 | CL | 0.696 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.043 | Hepatotoxicity | 0.987 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.149 |
| FDAMDD | 0.409 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.871 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.017 | Respiratory Toxicity | 0.57 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.02 | IGC50 | 4.307 |
| LC50FM | 3.502 | LC50DM | 4.504 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.586 | NR-AR-LBD | 0.407 |
| NR-AhR | 0.948 | NR-Aromatase | 0.712 |
| NR-ER | 0.678 | NR-ER-LBD | 0.639 |
| NR-PPAR-gamma | 0.866 | SR-ARE | 0.89 |
| SR-ATAD5 | 0.77 | SR-HSE | 0.718 |
| SR-MMP | 0.964 | SR-p53 | 0.865 |
Similar covalent drugs
No similar covalent drugs found for this compound.