Compound information
- Natural Products
- ZC681112
- Molecular Formula
- C20H27N3O4S
- Molecular Weight
- 405.172227344 g/mol
- Structure
-
- IUPAC Name
- 1-[(3S)-3-[4-(benzenesulfonyl)-1,4-diazepane-1-carbonyl]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C20H27N3O4S/c1-2-19(24)22-11-6-8-17(16-22)20(25)21-12-7-13-23(15-14-21)28(26,27)18-9-4-3-5-10-18/h2-5,9-10,17H,1,6-8,11-16H2/t17-/m0/s1
- InChI Key
- QFSJISCDMPIABN-KRWDZBQOSA-N
- SMILES
- C=CC(=O)N1CCC[C@H](C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CC2)C1
- Source
- ZINC002325889432
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 78.0 Å2 | LogP | 1.079 |
| LogS | -2.345 | LogD | 1.414 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.938 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.121 | Caco-2 | -4.605 |
| MDCK | -4.901 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 79.716 |
| VD | 0.57 | Fu | 0.898 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.411 |
| CYP2A6 substrate | 0.531 | CYP2B6 substrate | 0.664 |
| CYP2C19 inhibitor | 0.212 | CYP2C19 substrate | 0.687 |
| CYP2C8 substrate | 0.606 | CYP2C9 inhibitor | 0.026 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.81 | CYP2E1 substrate | 0.531 |
| CYP3A4 inhibitor | 0.049 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.499 | CL | 4.723 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.115 | Hepatotoxicity | 0.968 |
| Mutagenicity | 0.119 | Rat Oral Acute Toxicity | 0.69 |
| FDAMDD | 0.794 | Skin Sensitization | 0.03 |
| Carcinogenicity | 0.019 | Eye Corrosion | 0.019 |
| Eye Irritation | 0.63 | Respiratory Toxicity | 0.338 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.386 | IGC50 | 2.904 |
| LC50FM | -5.966 | LC50DM | 0.656 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.142 | NR-AR-LBD | 0.536 |
| NR-AhR | 0.015 | NR-Aromatase | 0.028 |
| NR-ER | 0.326 | NR-ER-LBD | 0.494 |
| NR-PPAR-gamma | 0.309 | SR-ARE | 0.848 |
| SR-ATAD5 | 0.435 | SR-HSE | 0.163 |
| SR-MMP | 0.029 | SR-p53 | 0.04 |
Similar covalent drugs
No similar covalent drugs found for this compound.