Compound information
- Natural Products
- ZC1589501
- Molecular Formula
- C19H23Cl2N3O6S
- Molecular Weight
- 491.068461816 g/mol
- Structure
-
- IUPAC Name
- 1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxy-ethyl]-3-[4-methoxy-3-(2-methoxyethylsulfamoyl)phenyl]urea
- InChI
- InChI=1S/C19H23Cl2N3O6S/c1-29-8-7-23-31(27,28)18-10-13(4-6-17(18)30-2)24-19(26)22-11-16(25)12-3-5-14(20)15(21)9-12/h3-6,9-10,16,23,25H,7-8,11H2,1-2H3,(H2,22,24,26)/t16-/m1/s1
- InChI Key
- RULLQQLGEMFDST-MRXNPFEDSA-N
- SMILES
- COCCNS(=O)(=O)c1cc(NC(=O)NC[C@@H](O)c2ccc(Cl)c(Cl)c2)ccc1OC
- Source
- ZINC001875327138
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 2 |
| Heteroatom Count | 12 | Rotatable Bond Count | 10 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 125.99 Å2 | LogP | 2.399 |
| LogS | -4.442 | LogD | 2.813 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.744 | Pgp substrate | 0.964 |
| HIA | 0.969 | F20 % | 0.966 |
| F30 % | 0.917 | Caco-2 | -5.884 |
| MDCK | -5.552 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.218 | PPB | 78.674 |
| VD | 0.703 | Fu | 1.576 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.804 | CYP1A2 substrate | 0.729 |
| CYP2A6 substrate | 0.561 | CYP2B6 substrate | 0.655 |
| CYP2C19 inhibitor | 0.156 | CYP2C19 substrate | 0.915 |
| CYP2C8 substrate | 0.891 | CYP2C9 inhibitor | 0.057 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.038 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.346 |
| CYP3A4 inhibitor | 0.287 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.168 | CL | 2.13 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.113 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.201 |
| FDAMDD | 0.601 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.055 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.172 | IGC50 | 2.523 |
| LC50FM | 2.308 | LC50DM | 1.373 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.369 | NR-AR-LBD | 0.248 |
| NR-AhR | 0.119 | NR-Aromatase | 0.172 |
| NR-ER | 0.497 | NR-ER-LBD | 0.297 |
| NR-PPAR-gamma | 0.411 | SR-ARE | 0.41 |
| SR-ATAD5 | 0.44 | SR-HSE | 0.03 |
| SR-MMP | 0.189 | SR-p53 | 0.07 |
Similar covalent drugs
No similar covalent drugs found for this compound.