Compound information
- Natural Products
- ZC2064018
- Molecular Formula
- C24H32N4O4S
- Molecular Weight
- 472.214426504 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-oxo-propyl]-3-phenyl-urea
- InChI
- InChI=1S/C24H32N4O4S/c1-24(2,3)19-9-11-21(12-10-19)33(31,32)28-17-15-27(16-18-28)22(29)13-14-25-23(30)26-20-7-5-4-6-8-20/h4-12H,13-18H2,1-3H3,(H2,25,26,30)
- InChI Key
- XRUSMYABUKWNOM-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)Nc3ccccc3)CC2)cc1
- Source
- ZINC000009516055
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 33 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 98.82 Å2 | LogP | 2.84 |
| LogS | -4.068 | LogD | 3.39 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.515 | Pgp substrate | 0.999 |
| HIA | 0.962 | F20 % | 0.971 |
| F30 % | 0.165 | Caco-2 | -5.019 |
| MDCK | -5.447 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 92.303 |
| VD | 0.697 | Fu | 1.398 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.467 |
| CYP2A6 substrate | 0.545 | CYP2B6 substrate | 0.637 |
| CYP2C19 inhibitor | 0.909 | CYP2C19 substrate | 0.697 |
| CYP2C8 substrate | 0.642 | CYP2C9 inhibitor | 0.87 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.19 |
| CYP2D6 substrate | 0.713 | CYP2E1 substrate | 0.416 |
| CYP3A4 inhibitor | 0.364 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.226 | CL | 5.337 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.567 |
| Mutagenicity | 0.028 | Rat Oral Acute Toxicity | 0.301 |
| FDAMDD | 0.789 | Skin Sensitization | 0.14 |
| Carcinogenicity | 0.337 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.047 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.287 | IGC50 | 3.386 |
| LC50FM | -4.432 | LC50DM | -0.379 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.198 | NR-AR-LBD | 0.332 |
| NR-AhR | 0.093 | NR-Aromatase | 0.069 |
| NR-ER | 0.21 | NR-ER-LBD | 0.298 |
| NR-PPAR-gamma | 0.173 | SR-ARE | 0.677 |
| SR-ATAD5 | 0.378 | SR-HSE | 0.034 |
| SR-MMP | 0.024 | SR-p53 | 0.033 |
Similar covalent drugs
No similar covalent drugs found for this compound.