Compound information
- Natural Products
- ZC1583776
- Molecular Formula
- C21H25FN4O3S
- Molecular Weight
- 432.16313988 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C21H25FN4O3S/c22-19-5-1-2-6-20(19)24-13-15-26(16-14-24)30(28,29)18-9-7-17(8-10-18)23-21(27)25-11-3-4-12-25/h1-2,5-10H,3-4,11-16H2,(H,23,27)
- InChI Key
- DAONRFAHFJSHFC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1)N1CCCC1
- Source
- ZINC000408587495
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.96 Å2 | LogP | 3.459 |
| LogS | -5.305 | LogD | 3.36 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.1 | Pgp substrate | 0.98 |
| HIA | 0.97 | F20 % | 0.994 |
| F30 % | 0.929 | Caco-2 | -4.597 |
| MDCK | -5.027 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.758 | PPB | 92.397 |
| VD | 0.936 | Fu | 1.441 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.098 | CYP1A2 substrate | 0.581 |
| CYP2A6 substrate | 0.431 | CYP2B6 substrate | 0.609 |
| CYP2C19 inhibitor | 0.608 | CYP2C19 substrate | 0.636 |
| CYP2C8 substrate | 0.737 | CYP2C9 inhibitor | 0.93 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.106 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.922 |
| CYP3A4 inhibitor | 0.195 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.355 | CL | 4.952 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.899 | Hepatotoxicity | 0.98 |
| Mutagenicity | 0.028 | Rat Oral Acute Toxicity | 0.415 |
| FDAMDD | 0.607 | Skin Sensitization | 0.046 |
| Carcinogenicity | 0.57 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.192 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.311 | IGC50 | 3.457 |
| LC50FM | -10.129 | LC50DM | -8.19 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.221 | NR-AR-LBD | 0.326 |
| NR-AhR | 0.616 | NR-Aromatase | 0.429 |
| NR-ER | 0.374 | NR-ER-LBD | 0.395 |
| NR-PPAR-gamma | 0.226 | SR-ARE | 0.848 |
| SR-ATAD5 | 0.374 | SR-HSE | 0.088 |
| SR-MMP | 0.463 | SR-p53 | 0.157 |
Similar covalent drugs
No similar covalent drugs found for this compound.