Compound information
- Natural Products
- ZC681293
- Molecular Formula
- C20H27N3O4S
- Molecular Weight
- 405.172227344 g/mol
- Structure
-
- IUPAC Name
- 1-[(3R)-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-/m1/s1
- InChI Key
- QFSJISCDMPIABN-QGZVFWFLSA-N
- SMILES
- C=CC(=O)N1CCC[C@@H](C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CC2)C1
- Source
- ZINC002325889433
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 | 1.279 |
| LogS | -2.807 | LogD | 1.388 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.738 |
| HIA | 0.964 | F20 % | 0.988 |
| F30 % | 0.089 | Caco-2 | -4.771 |
| MDCK | -4.927 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.978 | PPB | 76.738 |
| VD | 0.731 | Fu | 0.947 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.445 |
| CYP2A6 substrate | 0.521 | CYP2B6 substrate | 0.604 |
| CYP2C19 inhibitor | 0.503 | CYP2C19 substrate | 0.713 |
| CYP2C8 substrate | 0.575 | CYP2C9 inhibitor | 0.065 |
| CYP2C9 substrate | 0.974 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.769 | CYP2E1 substrate | 0.558 |
| CYP3A4 inhibitor | 0.058 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.572 | CL | 4.292 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.147 | Hepatotoxicity | 0.986 |
| Mutagenicity | 0.17 | Rat Oral Acute Toxicity | 0.695 |
| FDAMDD | 0.744 | Skin Sensitization | 0.091 |
| Carcinogenicity | 0.019 | Eye Corrosion | 0.013 |
| Eye Irritation | 0.637 | Respiratory Toxicity | 0.144 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.231 | IGC50 | 2.703 |
| LC50FM | -4.996 | LC50DM | 0.585 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.174 | NR-AR-LBD | 0.489 |
| NR-AhR | 0.012 | NR-Aromatase | 0.018 |
| NR-ER | 0.27 | NR-ER-LBD | 0.432 |
| NR-PPAR-gamma | 0.221 | SR-ARE | 0.835 |
| SR-ATAD5 | 0.328 | SR-HSE | 0.137 |
| SR-MMP | 0.016 | SR-p53 | 0.069 |
Similar covalent drugs
No similar covalent drugs found for this compound.