Compound information
- Natural Products
- ZC219668
- Molecular Formula
- C15H19N3O5S
- Molecular Weight
- 353.104541708 g/mol
- Structure
-
- IUPAC Name
- (E)-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-4-oxo-but-2-enoic acid
- InChI
- InChI=1S/C15H19N3O5S/c1-17-8-10-18(11-9-17)24(22,23)13-4-2-12(3-5-13)16-14(19)6-7-15(20)21/h2-7H,8-11H2,1H3,(H,16,19)(H,20,21)/b7-6+
- InChI Key
- QZBAALRRMMUOIK-VOTSOKGWSA-N
- SMILES
- CN1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/C(=O)O)cc2)CC1
- Source
- ZINC000001003739
Warheads
- Acrylamide
-
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 107.02 Å2 | LogP | 0.034 |
| LogS | -2.676 | LogD | -0.011 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.001 | Pgp substrate | 0.305 |
| HIA | 0.894 | F20 % | 0.93 |
| F30 % | 0.58 | Caco-2 | -4.993 |
| MDCK | -5.196 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.016 | PPB | 41.854 |
| VD | 0.809 | Fu | 0.701 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.679 |
| CYP2A6 substrate | 0.416 | CYP2B6 substrate | 0.523 |
| CYP2C19 inhibitor | 0.01 | CYP2C19 substrate | 0.654 |
| CYP2C8 substrate | 0.802 | CYP2C9 inhibitor | 0.024 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.031 |
| CYP2D6 substrate | 0.786 | CYP2E1 substrate | 0.71 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.807 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.578 | CL | 4.204 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.42 | Hepatotoxicity | 0.115 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.166 | Skin Sensitization | 0.477 |
| Carcinogenicity | 0.029 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.235 | Respiratory Toxicity | 0.093 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.458 | IGC50 | 2.077 |
| LC50FM | -1.097 | LC50DM | 1.103 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.194 | NR-AR-LBD | 0.353 |
| NR-AhR | 0.016 | NR-Aromatase | 0.025 |
| NR-ER | 0.147 | NR-ER-LBD | 0.399 |
| NR-PPAR-gamma | 0.254 | SR-ARE | 0.164 |
| SR-ATAD5 | 0.337 | SR-HSE | 0.042 |
| SR-MMP | 0.009 | SR-p53 | 0.066 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.