Compound information
- Natural Products
- ZC1268750
- Molecular Formula
- C19H24N4O4S
- Molecular Weight
- 404.151826248 g/mol
- Structure
-
- IUPAC Name
- N-[3-(dimethylsulfamoyl)-4-methyl-phenyl]-3-(phenylcarbamoylamino)propanamide
- InChI
- InChI=1S/C19H24N4O4S/c1-14-9-10-16(13-17(14)28(26,27)23(2)3)21-18(24)11-12-20-19(25)22-15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3,(H,21,24)(H2,20,22,25)
- InChI Key
- WRPKPTIZZUKLGJ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CCNC(=O)Nc2ccccc2)cc1S(=O)(=O)N(C)C
- Source
- ZINC000008392980
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 107.61 Å2 | LogP | 2.005 |
| LogS | -3.976 | LogD | 2.653 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.43 | Pgp substrate | 0.993 |
| HIA | 0.957 | F20 % | 0.956 |
| F30 % | 0.271 | Caco-2 | -5.949 |
| MDCK | -5.889 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.271 | PPB | 91.43 |
| VD | 0.658 | Fu | 1.563 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.207 | CYP1A2 substrate | 0.728 |
| CYP2A6 substrate | 0.632 | CYP2B6 substrate | 0.526 |
| CYP2C19 inhibitor | 0.909 | CYP2C19 substrate | 0.95 |
| CYP2C8 substrate | 0.918 | CYP2C9 inhibitor | 0.894 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.705 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.85 |
| CYP3A4 inhibitor | 0.533 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.324 | CL | 7.772 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.928 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.025 |
| FDAMDD | 0.567 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.087 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.137 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.616 | IGC50 | 2.524 |
| LC50FM | 2.794 | LC50DM | 3.377 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.183 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.727 | NR-Aromatase | 0.086 |
| NR-ER | 0.425 | NR-ER-LBD | 0.281 |
| NR-PPAR-gamma | 0.378 | SR-ARE | 0.551 |
| SR-ATAD5 | 0.403 | SR-HSE | 0.053 |
| SR-MMP | 0.126 | SR-p53 | 0.183 |
Similar covalent drugs
No similar covalent drugs found for this compound.