Compound information
- Natural Products
- ZC1587997
- Molecular Formula
- C21H25FN4O3S
- Molecular Weight
- 432.16313988 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C21H25FN4O3S/c22-17-3-7-19(8-4-17)24-13-15-26(16-14-24)30(28,29)20-9-5-18(6-10-20)23-21(27)25-11-1-2-12-25/h3-10H,1-2,11-16H2,(H,23,27)
- InChI Key
- VVJKYZNOQTZQPG-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)N1CCCC1
- Source
- ZINC000168375914
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 | 3.344 |
| LogS | -5.18 | LogD | 3.205 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.592 | Pgp substrate | 0.981 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.974 | Caco-2 | -4.584 |
| MDCK | -5.178 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.658 | PPB | 91.633 |
| VD | 1.026 | Fu | 1.611 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.075 | CYP1A2 substrate | 0.605 |
| CYP2A6 substrate | 0.394 | CYP2B6 substrate | 0.559 |
| CYP2C19 inhibitor | 0.447 | CYP2C19 substrate | 0.726 |
| CYP2C8 substrate | 0.812 | CYP2C9 inhibitor | 0.85 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.122 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.868 |
| CYP3A4 inhibitor | 0.308 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.295 | CL | 4.506 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.889 | Hepatotoxicity | 0.967 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.422 |
| FDAMDD | 0.585 | Skin Sensitization | 0.013 |
| Carcinogenicity | 0.786 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.261 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.359 | IGC50 | 3.737 |
| LC50FM | -13.149 | LC50DM | -8.395 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.205 | NR-AR-LBD | 0.333 |
| NR-AhR | 0.638 | NR-Aromatase | 0.49 |
| NR-ER | 0.44 | NR-ER-LBD | 0.428 |
| NR-PPAR-gamma | 0.262 | SR-ARE | 0.875 |
| SR-ATAD5 | 0.387 | SR-HSE | 0.09 |
| SR-MMP | 0.503 | SR-p53 | 0.376 |
Similar covalent drugs
No similar covalent drugs found for this compound.