Compound information
- Natural Products
- ZC2220441
- Molecular Formula
- C18H16ClN3O4
- Molecular Weight
- 373.082933672 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-5-nitro-benzamide
- InChI
- InChI=1S/C18H16ClN3O4/c19-16-8-7-14(22(25)26)9-15(16)18(24)20-10-11-1-5-13(6-2-11)21-17(23)12-3-4-12/h1-2,5-9,12H,3-4,10H2,(H,20,24)(H,21,23)
- InChI Key
- FNTRUASNGADUES-UHFFFAOYSA-N
- SMILES
- O=C(NCc1ccc(NC(=O)C2CC2)cc1)c1cc([N+](=O)[O-])ccc1Cl
- Source
- ZINC000012935359
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 101.34 Å2 | LogP | 3.047 |
| LogS | -5.149 | LogD | 2.947 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.13 | Pgp substrate | 0.047 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.885 | Caco-2 | -5.005 |
| MDCK | -5.336 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 98.917 |
| VD | 0.528 | Fu | 1.378 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.04 | CYP1A2 substrate | 0.774 |
| CYP2A6 substrate | 0.781 | CYP2B6 substrate | 0.681 |
| CYP2C19 inhibitor | 0.773 | CYP2C19 substrate | 0.877 |
| CYP2C8 substrate | 0.884 | CYP2C9 inhibitor | 0.496 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.532 |
| CYP2D6 substrate | 0.795 | CYP2E1 substrate | 0.412 |
| CYP3A4 inhibitor | 0.746 | CYP3A4 substrate | 0.742 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.197 | CL | 0.931 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.018 | Hepatotoxicity | 0.871 |
| Mutagenicity | 0.839 | Rat Oral Acute Toxicity | 0.076 |
| FDAMDD | 0.229 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.718 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.354 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.574 | IGC50 | 4.049 |
| LC50FM | 1.472 | LC50DM | 3.117 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.56 | NR-AR-LBD | 0.31 |
| NR-AhR | 0.871 | NR-Aromatase | 0.556 |
| NR-ER | 0.797 | NR-ER-LBD | 0.605 |
| NR-PPAR-gamma | 0.724 | SR-ARE | 0.841 |
| SR-ATAD5 | 0.753 | SR-HSE | 0.48 |
| SR-MMP | 0.944 | SR-p53 | 0.813 |
Similar covalent drugs
No similar covalent drugs found for this compound.