Compound information
- Natural Products
- ZC238833
- Molecular Formula
- C18H24N4O5S
- Molecular Weight
- 408.146740868 g/mol
- Structure
-
- IUPAC Name
- N-[3-(4-morpholinosulfonylpiperazine-1-carbonyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C18H24N4O5S/c1-2-17(23)19-16-5-3-4-15(14-16)18(24)20-6-8-21(9-7-20)28(25,26)22-10-12-27-13-11-22/h2-5,14H,1,6-13H2,(H,19,23)
- InChI Key
- LQJCDPPIXBQEML-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1
- Source
- ZINC002325888996
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 99.26 Å2 | LogP | 0.697 |
| LogS | -2.022 | LogD | 0.98 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.005 | Pgp substrate | 0.994 |
| HIA | 0.965 | F20 % | 0.016 |
| F30 % | 0.004 | Caco-2 | -4.599 |
| MDCK | -5.035 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.402 | PPB | 74.252 |
| VD | 1.404 | Fu | 0.77 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.602 |
| CYP2A6 substrate | 0.635 | CYP2B6 substrate | 0.669 |
| CYP2C19 inhibitor | 0.102 | CYP2C19 substrate | 0.842 |
| CYP2C8 substrate | 0.618 | CYP2C9 inhibitor | 0.052 |
| CYP2C9 substrate | 0.087 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.313 | CYP2E1 substrate | 0.367 |
| CYP3A4 inhibitor | 0.038 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.65 | CL | 5.638 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.573 |
| Mutagenicity | 0.987 | Rat Oral Acute Toxicity | 0.547 |
| FDAMDD | 0.352 | Skin Sensitization | 0.729 |
| Carcinogenicity | 0.668 | Eye Corrosion | 0.048 |
| Eye Irritation | 0.303 | Respiratory Toxicity | 0.1 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.826 | IGC50 | 1.969 |
| LC50FM | -10.353 | LC50DM | -5.98 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.093 | NR-AR-LBD | 0.365 |
| NR-AhR | 0.056 | NR-Aromatase | 0.02 |
| NR-ER | 0.211 | NR-ER-LBD | 0.51 |
| NR-PPAR-gamma | 0.141 | SR-ARE | 0.778 |
| SR-ATAD5 | 0.467 | SR-HSE | 0.875 |
| SR-MMP | 0.074 | SR-p53 | 0.355 |
Similar covalent drugs
No similar covalent drugs found for this compound.