Compound information
- Natural Products
- ZC1593898
- Molecular Formula
- C20H21ClN4O5S
- Molecular Weight
- 464.092118452 g/mol
- Structure
-
- IUPAC Name
- 3-[4-(4-chloro-2-nitro-phenyl)piperazine-1-carbonyl]-N-cyclopropyl-benzenesulfonamide
- InChI
- InChI=1S/C20H21ClN4O5S/c21-15-4-7-18(19(13-15)25(27)28)23-8-10-24(11-9-23)20(26)14-2-1-3-17(12-14)31(29,30)22-16-5-6-16/h1-4,7,12-13,16,22H,5-6,8-11H2
- InChI Key
- LTGJEZAKJRALLL-UHFFFAOYSA-N
- SMILES
- O=C(c1cccc(S(=O)(=O)NC2CC2)c1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
- Source
- ZINC000012556169
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | 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 | 2.797 |
| LogS | -5.156 | LogD | 2.818 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.79 | Pgp substrate | 0.984 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.964 | Caco-2 | -4.914 |
| MDCK | -5.215 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.019 | PPB | 87.977 |
| VD | 0.669 | Fu | 1.345 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.673 |
| CYP2A6 substrate | 0.452 | CYP2B6 substrate | 0.634 |
| CYP2C19 inhibitor | 0.946 | CYP2C19 substrate | 0.907 |
| CYP2C8 substrate | 0.766 | CYP2C9 inhibitor | 0.954 |
| CYP2C9 substrate | 0.851 | CYP2D6 inhibitor | 0.354 |
| CYP2D6 substrate | 0.884 | CYP2E1 substrate | 0.135 |
| CYP3A4 inhibitor | 0.866 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.102 | CL | 1.249 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.684 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.999 | Rat Oral Acute Toxicity | 0.574 |
| FDAMDD | 0.657 | Skin Sensitization | 0.501 |
| Carcinogenicity | 0.063 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.479 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.208 | IGC50 | 3.649 |
| LC50FM | -8.794 | LC50DM | -3.709 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.481 | NR-AR-LBD | 0.356 |
| NR-AhR | 0.237 | NR-Aromatase | 0.037 |
| NR-ER | 0.506 | NR-ER-LBD | 0.439 |
| NR-PPAR-gamma | 0.198 | SR-ARE | 0.765 |
| SR-ATAD5 | 0.352 | SR-HSE | 0.076 |
| SR-MMP | 0.557 | SR-p53 | 0.06 |
Similar covalent drugs
No similar covalent drugs found for this compound.