Compound information
- Natural Products
- ZC1605076
- Molecular Formula
- C23H30N4O4S
- Molecular Weight
- 458.19877644 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[4-(4-isopropylphenyl)sulfonylpiperazin-1-yl]-3-oxo-propyl]-3-phenyl-urea
- InChI
- InChI=1S/C23H30N4O4S/c1-18(2)19-8-10-21(11-9-19)32(30,31)27-16-14-26(15-17-27)22(28)12-13-24-23(29)25-20-6-4-3-5-7-20/h3-11,18H,12-17H2,1-2H3,(H2,24,25,29)
- InChI Key
- DQDFVFFZZCQYFY-UHFFFAOYSA-N
- SMILES
- CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)Nc3ccccc3)CC2)cc1
- Source
- ZINC000009780616
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 98.82 Å2 | LogP | 2.371 |
| LogS | -3.549 | LogD | 3.022 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.172 | Pgp substrate | 0.998 |
| HIA | 0.968 | F20 % | 0.99 |
| F30 % | 0.685 | Caco-2 | -4.826 |
| MDCK | -5.439 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.017 | PPB | 92.826 |
| VD | 0.502 | Fu | 1.558 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.56 |
| CYP2A6 substrate | 0.512 | CYP2B6 substrate | 0.585 |
| CYP2C19 inhibitor | 0.861 | CYP2C19 substrate | 0.755 |
| CYP2C8 substrate | 0.745 | CYP2C9 inhibitor | 0.931 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.444 |
| CYP2D6 substrate | 0.807 | CYP2E1 substrate | 0.301 |
| CYP3A4 inhibitor | 0.446 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.295 | CL | 5.121 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.103 | Hepatotoxicity | 0.489 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.299 |
| FDAMDD | 0.453 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.453 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.004 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.089 | IGC50 | 3.183 |
| LC50FM | -3.424 | LC50DM | -2.777 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.209 | NR-AR-LBD | 0.298 |
| NR-AhR | 0.114 | NR-Aromatase | 0.049 |
| NR-ER | 0.223 | NR-ER-LBD | 0.285 |
| NR-PPAR-gamma | 0.152 | SR-ARE | 0.545 |
| SR-ATAD5 | 0.342 | SR-HSE | 0.034 |
| SR-MMP | 0.012 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.