Compound information
- Natural Products
- ZC676157
- Molecular Formula
- C17H22N4O4S
- Molecular Weight
- 378.136176184 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxylate
- InChI
- InChI=1S/C17H22N4O4S/c1-19-13-16(12-18-19)26(23,24)21-9-5-8-20(10-11-21)17(22)25-14-15-6-3-2-4-7-15/h2-4,6-7,12-13H,5,8-11,14H2,1H3
- InChI Key
- YWZLRANZZKUAQW-UHFFFAOYSA-N
- SMILES
- Cn1cc(S(=O)(=O)N2CCCN(C(=O)OCc3ccccc3)CC2)cn1
- Source
- ZINC000225597819
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 | 1.638 |
| LogS | -2.871 | LogD | 2.112 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.039 |
| HIA | 0.975 | F20 % | 0.933 |
| F30 % | 0.644 | Caco-2 | -4.519 |
| MDCK | -4.6 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.761 | PPB | 83.891 |
| VD | 0.605 | Fu | 0.801 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.617 | CYP1A2 substrate | 0.67 |
| CYP2A6 substrate | 0.579 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.882 | CYP2C19 substrate | 0.796 |
| CYP2C8 substrate | 0.797 | CYP2C9 inhibitor | 0.95 |
| CYP2C9 substrate | 0.982 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.945 | CYP2E1 substrate | 0.653 |
| CYP3A4 inhibitor | 0.059 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.69 | CL | 4.797 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.046 | Hepatotoxicity | 0.582 |
| Mutagenicity | 0.363 | Rat Oral Acute Toxicity | 0.268 |
| FDAMDD | 0.467 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.57 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.104 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.768 | IGC50 | 2.623 |
| LC50FM | -1.491 | LC50DM | -1.164 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.357 | NR-AR-LBD | 0.381 |
| NR-AhR | 0.048 | NR-Aromatase | 0.115 |
| NR-ER | 0.282 | NR-ER-LBD | 0.335 |
| NR-PPAR-gamma | 0.123 | SR-ARE | 0.133 |
| SR-ATAD5 | 0.259 | SR-HSE | 0.071 |
| SR-MMP | 0.011 | SR-p53 | 0.028 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.