Compound information
- Natural Products
- ZC1642698
- Molecular Formula
- C21H26N4O3S
- Molecular Weight
- 414.172561692 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C21H26N4O3S/c26-21(24-12-4-5-13-24)22-18-8-10-20(11-9-18)29(27,28)25-16-14-23(15-17-25)19-6-2-1-3-7-19/h1-3,6-11H,4-5,12-17H2,(H,22,26)
- InChI Key
- JIBDHFXAVFYETM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1)N1CCCC1
- Source
- ZINC000021113073
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.96 Å2 | LogP | 3.108 |
| LogS | -4.965 | LogD | 3.107 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.093 | Pgp substrate | 0.982 |
| HIA | 0.97 | F20 % | 0.993 |
| F30 % | 0.896 | Caco-2 | -4.585 |
| MDCK | -5.213 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.677 | PPB | 88.997 |
| VD | 0.83 | Fu | 1.416 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.119 | CYP1A2 substrate | 0.558 |
| CYP2A6 substrate | 0.463 | CYP2B6 substrate | 0.603 |
| CYP2C19 inhibitor | 0.617 | CYP2C19 substrate | 0.689 |
| CYP2C8 substrate | 0.676 | CYP2C9 inhibitor | 0.822 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.266 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.884 |
| CYP3A4 inhibitor | 0.107 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.587 | CL | 4.251 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.65 | Hepatotoxicity | 0.888 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.5 |
| FDAMDD | 0.438 | Skin Sensitization | 0.1 |
| Carcinogenicity | 0.525 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.219 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.328 | IGC50 | 3.637 |
| LC50FM | -7.497 | LC50DM | -7.25 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.196 | NR-AR-LBD | 0.3 |
| NR-AhR | 0.6 | NR-Aromatase | 0.243 |
| NR-ER | 0.416 | NR-ER-LBD | 0.397 |
| NR-PPAR-gamma | 0.215 | SR-ARE | 0.874 |
| SR-ATAD5 | 0.386 | SR-HSE | 0.104 |
| SR-MMP | 0.394 | SR-p53 | 0.16 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.