Compound information
- Natural Products
- ZC2265041
- Molecular Formula
- C19H23N3O3S
- Molecular Weight
- 373.146012596 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenyl-urea
- InChI
- InChI=1S/C19H23N3O3S/c23-19(20-16-8-4-3-5-9-16)21-17-10-12-18(13-11-17)26(24,25)22-14-6-1-2-7-15-22/h3-5,8-13H,1-2,6-7,14-15H2,(H2,20,21,23)
- InChI Key
- ALDBVXWPLKKEEU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
- Source
- ZINC000000672267
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 78.51 Å2 | LogP | 3.929 |
| LogS | -5.498 | LogD | 3.892 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.254 |
| HIA | 0.965 | F20 % | 0.995 |
| F30 % | 0.93 | Caco-2 | -4.675 |
| MDCK | -4.888 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.014 | PPB | 96.46 |
| VD | 0.812 | Fu | 1.444 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.746 | CYP1A2 substrate | 0.665 |
| CYP2A6 substrate | 0.487 | CYP2B6 substrate | 0.444 |
| CYP2C19 inhibitor | 0.865 | CYP2C19 substrate | 0.809 |
| CYP2C8 substrate | 0.823 | CYP2C9 inhibitor | 0.929 |
| CYP2C9 substrate | 0.969 | CYP2D6 inhibitor | 0.686 |
| CYP2D6 substrate | 0.824 | CYP2E1 substrate | 0.871 |
| CYP3A4 inhibitor | 0.046 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.354 | CL | 6.866 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.1 | Hepatotoxicity | 0.845 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.217 |
| FDAMDD | 0.161 | Skin Sensitization | 0.393 |
| Carcinogenicity | 0.225 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.665 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.525 | IGC50 | 4.103 |
| LC50FM | 4.204 | LC50DM | 3.486 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.147 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.427 | NR-Aromatase | 0.76 |
| NR-ER | 0.485 | NR-ER-LBD | 0.37 |
| NR-PPAR-gamma | 0.401 | SR-ARE | 0.86 |
| SR-ATAD5 | 0.408 | SR-HSE | 0.057 |
| SR-MMP | 0.945 | SR-p53 | 0.182 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.