Compound information
- Natural Products
- ZC1587260
- Molecular Formula
- C22H28N4O3S
- Molecular Weight
- 428.188211756 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C22H28N4O3S/c27-22(25-12-4-5-13-25)23-20-8-10-21(11-9-20)30(28,29)26-16-14-24(15-17-26)18-19-6-2-1-3-7-19/h1-3,6-11H,4-5,12-18H2,(H,23,27)
- InChI Key
- UHQOETVJEMWEDQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)N1CCCC1
- Source
- ZINC000408595209
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.96 Å2 | LogP | 2.857 |
| LogS | -4.164 | LogD | 3.088 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.05 | Pgp substrate | 0.988 |
| HIA | 0.962 | F20 % | 0.965 |
| F30 % | 0.353 | Caco-2 | -4.788 |
| MDCK | -5.292 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.862 | PPB | 92.561 |
| VD | 1.288 | Fu | 0.986 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.024 | CYP1A2 substrate | 0.622 |
| CYP2A6 substrate | 0.64 | CYP2B6 substrate | 0.68 |
| CYP2C19 inhibitor | 0.656 | CYP2C19 substrate | 0.651 |
| CYP2C8 substrate | 0.781 | CYP2C9 inhibitor | 0.685 |
| CYP2C9 substrate | 0.942 | CYP2D6 inhibitor | 0.839 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.447 |
| CYP3A4 inhibitor | 0.049 | CYP3A4 substrate | 0.967 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.392 | CL | 10.31 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.804 | Hepatotoxicity | 0.624 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.45 |
| FDAMDD | 0.428 | Skin Sensitization | 0.351 |
| Carcinogenicity | 0.026 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.462 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.346 | IGC50 | 3.505 |
| LC50FM | -4.905 | LC50DM | -6.154 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.144 | NR-AR-LBD | 0.325 |
| NR-AhR | 0.472 | NR-Aromatase | 0.297 |
| NR-ER | 0.178 | NR-ER-LBD | 0.333 |
| NR-PPAR-gamma | 0.127 | SR-ARE | 0.857 |
| SR-ATAD5 | 0.337 | SR-HSE | 0.129 |
| SR-MMP | 0.137 | SR-p53 | 0.088 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.