Compound information
- Natural Products
- ZC233281
- Molecular Formula
- C17H24N4O4S
- Molecular Weight
- 380.151826248 g/mol
- Structure
-
- IUPAC Name
- cyclopropyl-[4-(5-morpholinosulfonyl-2-pyridyl)piperazin-1-yl]methanone
- InChI
- InChI=1S/C17H24N4O4S/c22-17(14-1-2-14)20-7-5-19(6-8-20)16-4-3-15(13-18-16)26(23,24)21-9-11-25-12-10-21/h3-4,13-14H,1-2,5-12H2
- InChI Key
- SAMHJYVOXPEEQZ-UHFFFAOYSA-N
- SMILES
- O=C(C1CC1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1
- Source
- ZINC000023673984
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 83.05 Å2 | LogP | 0.998 |
| LogS | -2.763 | LogD | 1.344 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.959 |
| HIA | 0.97 | F20 % | 0.994 |
| F30 % | 0.852 | Caco-2 | -4.55 |
| MDCK | -4.941 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.837 | PPB | 89.581 |
| VD | 0.939 | Fu | 0.551 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.017 | CYP1A2 substrate | 0.375 |
| CYP2A6 substrate | 0.321 | CYP2B6 substrate | 0.689 |
| CYP2C19 inhibitor | 0.318 | CYP2C19 substrate | 0.661 |
| CYP2C8 substrate | 0.639 | CYP2C9 inhibitor | 0.24 |
| CYP2C9 substrate | 0.06 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.663 | CYP2E1 substrate | 0.259 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.977 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.153 | CL | 5.202 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.125 | Hepatotoxicity | 0.604 |
| Mutagenicity | 0.044 | Rat Oral Acute Toxicity | 0.466 |
| FDAMDD | 0.729 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.729 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.2 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.522 | IGC50 | 1.96 |
| LC50FM | -17.91 | LC50DM | -5.168 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.264 | NR-AR-LBD | 0.373 |
| NR-AhR | 0.062 | NR-Aromatase | 0.028 |
| NR-ER | 0.375 | NR-ER-LBD | 0.366 |
| NR-PPAR-gamma | 0.128 | SR-ARE | 0.752 |
| SR-ATAD5 | 0.279 | SR-HSE | 0.109 |
| SR-MMP | 0.011 | SR-p53 | 0.055 |
Similar covalent drugs
No similar covalent drugs found for this compound.