Compound information
- Natural Products
- ZC1425793
- Molecular Formula
- C17H17FN4O2S
- Molecular Weight
- 360.105625004 g/mol
- Structure
-
- IUPAC Name
- 1-[3-fluoro-4-[(R)-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-/m1/s1
- InChI Key
- JOJYYFZMICWVRL-RUZDIDTESA-N
- SMILES
- Cn1ncc2ccc(CNC(=O)Nc3ccc([S@@](C)=O)c(F)c3)cc21
- Source
- ZINC000589761109
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 | 2.392 |
| LogS | -4.209 | LogD | 2.252 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.781 |
| HIA | 0.964 | F20 % | 0.99 |
| F30 % | 0.964 | Caco-2 | -4.902 |
| MDCK | -5.101 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.602 | PPB | 15.197 |
| VD | 0.674 | Fu | 0.451 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.865 |
| CYP2A6 substrate | 0.714 | CYP2B6 substrate | 0.745 |
| CYP2C19 inhibitor | 0.653 | CYP2C19 substrate | 0.959 |
| CYP2C8 substrate | 0.932 | CYP2C9 inhibitor | 0.793 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.104 |
| CYP2D6 substrate | 0.973 | CYP2E1 substrate | 0.882 |
| CYP3A4 inhibitor | 0.557 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.493 | CL | 6.29 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.969 |
| Mutagenicity | 0.047 | Rat Oral Acute Toxicity | 0.151 |
| FDAMDD | 0.811 | Skin Sensitization | 0.624 |
| Carcinogenicity | 0.996 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.176 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.296 | IGC50 | 2.77 |
| LC50FM | -3.735 | LC50DM | -0.599 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.185 | NR-AR-LBD | 0.306 |
| NR-AhR | 0.506 | NR-Aromatase | 0.049 |
| NR-ER | 0.233 | NR-ER-LBD | 0.229 |
| NR-PPAR-gamma | 0.467 | SR-ARE | 0.054 |
| SR-ATAD5 | 0.299 | SR-HSE | 0.02 |
| SR-MMP | 0.012 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.