Compound information
- Natural Products
- ZC1587645
- Molecular Formula
- C20H21ClFN3O3S
- Molecular Weight
- 437.097618432 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-cyclopropyl-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzenesulfonamide
- InChI
- InChI=1S/C20H21ClFN3O3S/c21-18-8-1-14(13-19(18)29(27,28)23-16-4-5-16)20(26)25-11-9-24(10-12-25)17-6-2-15(22)3-7-17/h1-3,6-8,13,16,23H,4-5,9-12H2
- InChI Key
- KAXXNXFLBSFXPP-UHFFFAOYSA-N
- SMILES
- O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCN(c2ccc(F)cc2)CC1
- Source
- ZINC000009209313
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 2.78 |
| LogS | -4.918 | LogD | 3.037 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.984 | Pgp substrate | 0.969 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.982 | Caco-2 | -4.964 |
| MDCK | -5.25 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 89.488 |
| VD | 1.444 | Fu | 1.697 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.116 | CYP1A2 substrate | 0.509 |
| CYP2A6 substrate | 0.303 | CYP2B6 substrate | 0.69 |
| CYP2C19 inhibitor | 0.745 | CYP2C19 substrate | 0.729 |
| CYP2C8 substrate | 0.807 | CYP2C9 inhibitor | 0.862 |
| CYP2C9 substrate | 0.882 | CYP2D6 inhibitor | 0.108 |
| CYP2D6 substrate | 0.938 | CYP2E1 substrate | 0.177 |
| CYP3A4 inhibitor | 0.909 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.08 | CL | 1.723 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.058 | Hepatotoxicity | 0.951 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.522 |
| FDAMDD | 0.811 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.024 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.358 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.159 | IGC50 | 3.319 |
| LC50FM | -16.422 | LC50DM | -5.459 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.446 | NR-AR-LBD | 0.287 |
| NR-AhR | 0.518 | NR-Aromatase | 0.04 |
| NR-ER | 0.605 | NR-ER-LBD | 0.481 |
| NR-PPAR-gamma | 0.305 | SR-ARE | 0.803 |
| SR-ATAD5 | 0.359 | SR-HSE | 0.07 |
| SR-MMP | 0.183 | SR-p53 | 0.131 |
Similar covalent drugs
No similar covalent drugs found for this compound.