Compound information
- Natural Products
- ZC1797535
- Molecular Formula
- C17H14ClN3O4
- Molecular Weight
- 359.067283608 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(cyclopropylcarbamoyl)phenyl]-5-nitro-benzamide
- InChI
- InChI=1S/C17H14ClN3O4/c18-15-8-7-13(21(24)25)9-14(15)17(23)20-11-3-1-10(2-4-11)16(22)19-12-5-6-12/h1-4,7-9,12H,5-6H2,(H,19,22)(H,20,23)
- InChI Key
- HLRIWXSAHVCQGW-UHFFFAOYSA-N
- SMILES
- O=C(NC1CC1)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
- Source
- ZINC000012910736
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 | 3.063 |
| LogS | -4.788 | LogD | 2.816 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.139 | Pgp substrate | 0.951 |
| HIA | 0.971 | F20 % | 0.994 |
| F30 % | 0.979 | Caco-2 | -5.181 |
| MDCK | -5.418 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.019 | PPB | 85.192 |
| VD | 0.892 | Fu | 1.016 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.086 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.769 | CYP2B6 substrate | 0.689 |
| CYP2C19 inhibitor | 0.578 | CYP2C19 substrate | 0.874 |
| CYP2C8 substrate | 0.765 | CYP2C9 inhibitor | 0.703 |
| CYP2C9 substrate | 0.237 | CYP2D6 inhibitor | 0.136 |
| CYP2D6 substrate | 0.631 | CYP2E1 substrate | 0.323 |
| CYP3A4 inhibitor | 0.363 | CYP3A4 substrate | 0.898 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.107 | CL | 0.706 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.063 | Hepatotoxicity | 0.922 |
| Mutagenicity | 0.999 | Rat Oral Acute Toxicity | 0.072 |
| FDAMDD | 0.362 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.832 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.033 | Respiratory Toxicity | 0.31 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.857 | IGC50 | 4.389 |
| LC50FM | 1.393 | LC50DM | 3.911 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.64 | NR-AR-LBD | 0.384 |
| NR-AhR | 0.946 | NR-Aromatase | 0.721 |
| NR-ER | 0.813 | NR-ER-LBD | 0.76 |
| NR-PPAR-gamma | 0.851 | SR-ARE | 0.882 |
| SR-ATAD5 | 0.805 | SR-HSE | 0.774 |
| SR-MMP | 0.969 | SR-p53 | 0.873 |
Similar covalent drugs
No similar covalent drugs found for this compound.