Compound information
- Natural Products
- ZC2696230
- Molecular Formula
- C21H22Cl2N4O4
- Molecular Weight
- 464.101810544 g/mol
- Structure
-
- IUPAC Name
- [4-[3-(cyclopropylamino)-4-nitro-phenyl]piperazin-1-yl]-(3,5-dichloro-4-methoxy-phenyl)methanone
- InChI
- InChI=1S/C21H22Cl2N4O4/c1-31-20-16(22)10-13(11-17(20)23)21(28)26-8-6-25(7-9-26)15-4-5-19(27(29)30)18(12-15)24-14-2-3-14/h4-5,10-12,14,24H,2-3,6-9H2,1H3
- InChI Key
- QIWFYCQPKNZUKE-UHFFFAOYSA-N
- SMILES
- COc1c(Cl)cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4CC4)c3)CC2)cc1Cl
- Source
- ZINC000008443041
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 87.95 Å2 | LogP | 4.504 |
| LogS | -5.873 | LogD | 3.433 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.988 | Pgp substrate | 0.947 |
| HIA | 0.966 | F20 % | 0.989 |
| F30 % | 0.96 | Caco-2 | -4.905 |
| MDCK | -5.138 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 98.786 |
| VD | 1.944 | Fu | 1.461 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.132 | CYP1A2 substrate | 0.717 |
| CYP2A6 substrate | 0.53 | CYP2B6 substrate | 0.692 |
| CYP2C19 inhibitor | 0.867 | CYP2C19 substrate | 0.85 |
| CYP2C8 substrate | 0.763 | CYP2C9 inhibitor | 0.77 |
| CYP2C9 substrate | 0.046 | CYP2D6 inhibitor | 0.271 |
| CYP2D6 substrate | 0.835 | CYP2E1 substrate | 0.101 |
| CYP3A4 inhibitor | 0.839 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.242 | CL | 2.137 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.142 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.998 | Rat Oral Acute Toxicity | 0.702 |
| FDAMDD | 0.539 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.198 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.032 | Respiratory Toxicity | 0.715 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.704 | IGC50 | 4.193 |
| LC50FM | -8.401 | LC50DM | -1.357 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.851 | NR-AR-LBD | 0.51 |
| NR-AhR | 0.783 | NR-Aromatase | 0.347 |
| NR-ER | 0.641 | NR-ER-LBD | 0.678 |
| NR-PPAR-gamma | 0.357 | SR-ARE | 0.837 |
| SR-ATAD5 | 0.829 | SR-HSE | 0.85 |
| SR-MMP | 0.94 | SR-p53 | 0.841 |
Similar covalent drugs
No similar covalent drugs found for this compound.