Compound information
- Natural Products
- ZC1428418
- Molecular Formula
- C17H17FN4O2S
- Molecular Weight
- 360.105625004 g/mol
- Structure
-
- IUPAC Name
- 1-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-[(1-methylindazol-6-yl)methyl]urea
- InChI
- InChI=1S/C17H17FN4O2S/c1-22-15-7-11(3-4-12(15)10-20-22)9-19-17(23)21-13-5-6-16(25(2)24)14(18)8-13/h3-8,10H,9H2,1-2H3,(H2,19,21,23)/t25-/m0/s1
- InChI Key
- JOJYYFZMICWVRL-VWLOTQADSA-N
- SMILES
- Cn1ncc2ccc(CNC(=O)Nc3ccc([S@](C)=O)c(F)c3)cc21
- Source
- ZINC000589761110
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 76.02 Å2 | LogP | 2.16 |
| LogS | -3.796 | LogD | 1.769 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.941 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.966 | Caco-2 | -4.903 |
| MDCK | -4.966 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.484 | PPB | 46.658 |
| VD | 0.68 | Fu | 0.456 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.871 |
| CYP2A6 substrate | 0.687 | CYP2B6 substrate | 0.719 |
| CYP2C19 inhibitor | 0.609 | CYP2C19 substrate | 0.952 |
| CYP2C8 substrate | 0.927 | CYP2C9 inhibitor | 0.665 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.118 |
| CYP2D6 substrate | 0.959 | CYP2E1 substrate | 0.873 |
| CYP3A4 inhibitor | 0.444 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.592 | CL | 5.167 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.986 |
| Mutagenicity | 0.286 | Rat Oral Acute Toxicity | 0.056 |
| FDAMDD | 0.748 | Skin Sensitization | 0.723 |
| Carcinogenicity | 0.996 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.101 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.54 | IGC50 | 2.816 |
| LC50FM | -5.12 | LC50DM | -0.609 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.202 | NR-AR-LBD | 0.292 |
| NR-AhR | 0.372 | NR-Aromatase | 0.031 |
| NR-ER | 0.238 | NR-ER-LBD | 0.229 |
| NR-PPAR-gamma | 0.45 | SR-ARE | 0.057 |
| SR-ATAD5 | 0.264 | SR-HSE | 0.017 |
| SR-MMP | 0.013 | SR-p53 | 0.037 |
Similar covalent drugs
No similar covalent drugs found for this compound.