Compound information
- Natural Products
- ZC863849
- Molecular Formula
- C20H24N4O4S
- Molecular Weight
- 416.151826248 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxo-propyl]-3-phenyl-urea
- InChI
- InChI=1S/C20H24N4O4S/c25-19(11-12-21-20(26)22-17-7-3-1-4-8-17)23-13-15-24(16-14-23)29(27,28)18-9-5-2-6-10-18/h1-10H,11-16H2,(H2,21,22,26)
- InChI Key
- KYXNCGKFAMHSDN-UHFFFAOYSA-N
- SMILES
- O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1
- Source
- ZINC000009481688
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | 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 | 1.096 |
| LogS | -2.961 | LogD | 1.916 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.995 |
| HIA | 0.967 | F20 % | 0.981 |
| F30 % | 0.113 | Caco-2 | -5.358 |
| MDCK | -5.293 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.133 | PPB | 82.621 |
| VD | 0.495 | Fu | 1.063 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.036 | CYP1A2 substrate | 0.546 |
| CYP2A6 substrate | 0.571 | CYP2B6 substrate | 0.583 |
| CYP2C19 inhibitor | 0.745 | CYP2C19 substrate | 0.725 |
| CYP2C8 substrate | 0.627 | CYP2C9 inhibitor | 0.575 |
| CYP2C9 substrate | 0.993 | CYP2D6 inhibitor | 0.433 |
| CYP2D6 substrate | 0.83 | CYP2E1 substrate | 0.603 |
| CYP3A4 inhibitor | 0.16 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.398 | CL | 1.901 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 0.358 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.349 |
| FDAMDD | 0.174 | Skin Sensitization | 0.03 |
| Carcinogenicity | 0.236 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.051 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.1 | IGC50 | 2.556 |
| LC50FM | -2.851 | LC50DM | -4.617 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.216 | NR-AR-LBD | 0.29 |
| NR-AhR | 0.072 | NR-Aromatase | 0.027 |
| NR-ER | 0.252 | NR-ER-LBD | 0.272 |
| NR-PPAR-gamma | 0.121 | SR-ARE | 0.159 |
| SR-ATAD5 | 0.361 | SR-HSE | 0.045 |
| SR-MMP | 0.01 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.