Compound information
- Natural Products
- ZC226215
- Molecular Formula
- C16H21N3O4S
- Molecular Weight
- 351.125277152 g/mol
- Structure
-
- IUPAC Name
- 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]sulfonyl]benzamide
- InChI
- InChI=1S/C16H21N3O4S/c17-15(20)12-4-6-14(7-5-12)24(22,23)19-9-1-8-18(10-11-19)16(21)13-2-3-13/h4-7,13H,1-3,8-11H2,(H2,17,20)
- InChI Key
- QUPWKXHUGWTACJ-UHFFFAOYSA-N
- SMILES
- NC(=O)c1ccc(S(=O)(=O)N2CCCN(C(=O)C3CC3)CC2)cc1
- Source
- ZINC000275691268
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 100.78 Å2 | LogP | 0.114 |
| LogS | -2.769 | LogD | 0.72 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.995 |
| HIA | 0.969 | F20 % | 0.993 |
| F30 % | 0.766 | Caco-2 | -4.768 |
| MDCK | -5.029 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.832 | PPB | 81.378 |
| VD | 0.611 | Fu | 0.268 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.38 |
| CYP2A6 substrate | 0.443 | CYP2B6 substrate | 0.657 |
| CYP2C19 inhibitor | 0.094 | CYP2C19 substrate | 0.726 |
| CYP2C8 substrate | 0.608 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.949 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.597 | CYP2E1 substrate | 0.378 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.935 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.077 | CL | 4.128 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.097 | Hepatotoxicity | 0.686 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.073 |
| FDAMDD | 0.165 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.021 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.008 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.626 | IGC50 | 2.4 |
| LC50FM | -12.47 | LC50DM | -2.742 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.267 | NR-AR-LBD | 0.293 |
| NR-AhR | 0.021 | NR-Aromatase | 0.077 |
| NR-ER | 0.301 | NR-ER-LBD | 0.418 |
| NR-PPAR-gamma | 0.138 | SR-ARE | 0.337 |
| SR-ATAD5 | 0.313 | SR-HSE | 0.083 |
| SR-MMP | 0.009 | SR-p53 | 0.032 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.