Compound information
- Natural Products
- ZC666531
- Molecular Formula
- C17H22N4O4S
- Molecular Weight
- 378.136176184 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate
- InChI
- InChI=1S/C17H22N4O4S/c1-19-12-16(18-14-19)26(23,24)21-9-5-8-20(10-11-21)17(22)25-13-15-6-3-2-4-7-15/h2-4,6-7,12,14H,5,8-11,13H2,1H3
- InChI Key
- IPXGPAAVHOZKGL-UHFFFAOYSA-N
- SMILES
- Cn1cnc(S(=O)(=O)N2CCCN(C(=O)OCc3ccccc3)CC2)c1
- Source
- ZINC000238847338
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 84.74 Å2 | LogP | 1.465 |
| LogS | -2.917 | LogD | 1.835 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.062 | Pgp substrate | 0.92 |
| HIA | 0.97 | F20 % | 0.848 |
| F30 % | 0.336 | Caco-2 | -4.954 |
| MDCK | -4.768 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.849 | PPB | 83.105 |
| VD | 0.462 | Fu | 0.619 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.65 | CYP1A2 substrate | 0.658 |
| CYP2A6 substrate | 0.57 | CYP2B6 substrate | 0.718 |
| CYP2C19 inhibitor | 0.771 | CYP2C19 substrate | 0.783 |
| CYP2C8 substrate | 0.765 | CYP2C9 inhibitor | 0.938 |
| CYP2C9 substrate | 0.93 | CYP2D6 inhibitor | 0.046 |
| CYP2D6 substrate | 0.921 | CYP2E1 substrate | 0.561 |
| CYP3A4 inhibitor | 0.058 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.787 | CL | 5.464 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 0.838 |
| Mutagenicity | 0.731 | Rat Oral Acute Toxicity | 0.374 |
| FDAMDD | 0.624 | Skin Sensitization | 0.008 |
| Carcinogenicity | 0.445 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.069 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.187 | IGC50 | 2.449 |
| LC50FM | -0.76 | LC50DM | -0.33 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.321 | NR-AR-LBD | 0.44 |
| NR-AhR | 0.043 | NR-Aromatase | 0.165 |
| NR-ER | 0.298 | NR-ER-LBD | 0.34 |
| NR-PPAR-gamma | 0.132 | SR-ARE | 0.166 |
| SR-ATAD5 | 0.279 | SR-HSE | 0.076 |
| SR-MMP | 0.01 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.