Compound information
- Natural Products
- ZC138571
- Molecular Formula
- C18H25N3O6S2
- Molecular Weight
- 443.11847752 g/mol
- Structure
-
- IUPAC Name
- cyclopropyl-[4-(4-morpholinosulfonylphenyl)sulfonylpiperazin-1-yl]methanone
- InChI
- InChI=1S/C18H25N3O6S2/c22-18(15-1-2-15)19-7-9-20(10-8-19)28(23,24)16-3-5-17(6-4-16)29(25,26)21-11-13-27-14-12-21/h3-6,15H,1-2,7-14H2
- InChI Key
- YHMWPPJCTCEHJW-UHFFFAOYSA-N
- SMILES
- O=C(C1CC1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
- Source
- ZINC000008771098
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 11 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 104.3 Å2 | LogP | 0.243 |
| LogS | -2.86 | LogD | 1.072 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.005 | Pgp substrate | 0.963 |
| HIA | 0.974 | F20 % | 0.992 |
| F30 % | 0.326 | Caco-2 | -4.598 |
| MDCK | -5.107 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.913 | PPB | 96.97 |
| VD | 1.569 | Fu | 0.953 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.012 | CYP1A2 substrate | 0.387 |
| CYP2A6 substrate | 0.355 | CYP2B6 substrate | 0.652 |
| CYP2C19 inhibitor | 0.436 | CYP2C19 substrate | 0.691 |
| CYP2C8 substrate | 0.55 | CYP2C9 inhibitor | 0.165 |
| CYP2C9 substrate | 0.332 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.37 | CYP2E1 substrate | 0.201 |
| CYP3A4 inhibitor | 0.166 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.119 | CL | 5.789 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.926 | Hepatotoxicity | 0.705 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.15 |
| FDAMDD | 0.52 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.296 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.031 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.782 | IGC50 | 2.728 |
| LC50FM | -17.227 | LC50DM | -1.34 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.087 | NR-AR-LBD | 0.307 |
| NR-AhR | 0.026 | NR-Aromatase | 0.492 |
| NR-ER | 0.154 | NR-ER-LBD | 0.419 |
| NR-PPAR-gamma | 0.105 | SR-ARE | 0.604 |
| SR-ATAD5 | 0.263 | SR-HSE | 0.113 |
| SR-MMP | 0.009 | SR-p53 | 0.063 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.