Compound information
- Natural Products
- ZC1593646
- Molecular Formula
- C21H23ClN4O5S
- Molecular Weight
- 478.107768516 g/mol
- Structure
-
- IUPAC Name
- 3-[4-(4-chloro-2-nitro-phenyl)piperazine-1-carbonyl]-N-cyclopropyl-4-methyl-benzenesulfonamide
- InChI
- InChI=1S/C21H23ClN4O5S/c1-14-2-6-17(32(30,31)23-16-4-5-16)13-18(14)21(27)25-10-8-24(9-11-25)19-7-3-15(22)12-20(19)26(28)29/h2-3,6-7,12-13,16,23H,4-5,8-11H2,1H3
- InChI Key
- XYERAOJNNNMRIY-UHFFFAOYSA-N
- SMILES
- Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
- Source
- ZINC000012563139
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 4 |
| Heteroatom Count | 11 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 112.86 Å2 | LogP | 3.263 |
| LogS | -5.706 | LogD | 3.002 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.783 | Pgp substrate | 0.984 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.968 | Caco-2 | -4.852 |
| MDCK | -5.245 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.018 | PPB | 92.832 |
| VD | 0.832 | Fu | 1.532 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.647 |
| CYP2A6 substrate | 0.393 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.947 | CYP2C19 substrate | 0.864 |
| CYP2C8 substrate | 0.809 | CYP2C9 inhibitor | 0.972 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.174 |
| CYP2D6 substrate | 0.897 | CYP2E1 substrate | 0.168 |
| CYP3A4 inhibitor | 0.928 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.077 | CL | 1.398 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.676 | Hepatotoxicity | 0.986 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.468 |
| FDAMDD | 0.561 | Skin Sensitization | 0.663 |
| Carcinogenicity | 0.119 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.512 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.135 | IGC50 | 3.745 |
| LC50FM | -9.599 | LC50DM | -4.286 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.486 | NR-AR-LBD | 0.357 |
| NR-AhR | 0.38 | NR-Aromatase | 0.054 |
| NR-ER | 0.493 | NR-ER-LBD | 0.455 |
| NR-PPAR-gamma | 0.193 | SR-ARE | 0.766 |
| SR-ATAD5 | 0.33 | SR-HSE | 0.069 |
| SR-MMP | 0.595 | SR-p53 | 0.076 |
Similar covalent drugs
No similar covalent drugs found for this compound.