Compound information
- Natural Products
- ZC1807447
- Molecular Formula
- C21H24N4O4
- Molecular Weight
- 396.179755248 g/mol
- Structure
-
- IUPAC Name
- [4-[3-(cyclopropylamino)-4-nitro-phenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
- InChI
- InChI=1S/C21H24N4O4/c1-29-18-7-2-15(3-8-18)21(26)24-12-10-23(11-13-24)17-6-9-20(25(27)28)19(14-17)22-16-4-5-16/h2-3,6-9,14,16,22H,4-5,10-13H2,1H3
- InChI Key
- HKESPPIOODLRPY-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4CC4)c3)CC2)cc1
- Source
- ZINC000004543705
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 87.95 Å2 | LogP | 3.233 |
| LogS | -4.716 | LogD | 3.182 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.566 | Pgp substrate | 0.991 |
| HIA | 0.963 | F20 % | 0.989 |
| F30 % | 0.958 | Caco-2 | -4.926 |
| MDCK | -5.098 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 88.672 |
| VD | 1.822 | Fu | 1.273 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.676 |
| CYP2A6 substrate | 0.385 | CYP2B6 substrate | 0.62 |
| CYP2C19 inhibitor | 0.724 | CYP2C19 substrate | 0.806 |
| CYP2C8 substrate | 0.726 | CYP2C9 inhibitor | 0.963 |
| CYP2C9 substrate | 0.299 | CYP2D6 inhibitor | 0.084 |
| CYP2D6 substrate | 0.975 | CYP2E1 substrate | 0.297 |
| CYP3A4 inhibitor | 0.732 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.272 | CL | 1.632 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.11 | Hepatotoxicity | 0.958 |
| Mutagenicity | 0.996 | Rat Oral Acute Toxicity | 0.752 |
| FDAMDD | 0.554 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.276 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.062 | Respiratory Toxicity | 0.565 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.405 | IGC50 | 3.996 |
| LC50FM | -10.765 | LC50DM | -5.207 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.84 | NR-AR-LBD | 0.407 |
| NR-AhR | 0.714 | NR-Aromatase | 0.079 |
| NR-ER | 0.725 | NR-ER-LBD | 0.662 |
| NR-PPAR-gamma | 0.297 | SR-ARE | 0.867 |
| SR-ATAD5 | 0.826 | SR-HSE | 0.612 |
| SR-MMP | 0.558 | SR-p53 | 0.734 |
Similar covalent drugs
No similar covalent drugs found for this compound.