Compound information
- Natural Products
- ZC2530015
- Molecular Formula
- C26H28N4O7S2
- Molecular Weight
- 572.139941236 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-[[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]amino]-4-phenyl-thiazole-5-carboxylate
- InChI
- InChI=1S/C26H28N4O7S2/c1-3-36-24(32)22-21(18-8-6-5-7-9-18)27-25(38-22)28-23(31)19-10-12-20(13-11-19)39(34,35)30-16-14-29(15-17-30)26(33)37-4-2/h5-13H,3-4,14-17H2,1-2H3,(H,27,28,31)
- InChI Key
- FJOCNVOZQIOCIQ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)nc1-c1ccccc1
- Source
- ZINC000008872456
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 39 | Ring Count | 4 |
| Heteroatom Count | 13 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 9 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 135.21 Å2 | LogP | 3.793 |
| LogS | -4.987 | LogD | 4.251 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.166 | Pgp substrate | 0.547 |
| HIA | 0.971 | F20 % | 0.216 |
| F30 % | 0.098 | Caco-2 | -4.83 |
| MDCK | -4.73 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.014 | PPB | 100.945 |
| VD | 1.313 | Fu | 2.084 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.312 | CYP1A2 substrate | 0.573 |
| CYP2A6 substrate | 0.269 | CYP2B6 substrate | 0.668 |
| CYP2C19 inhibitor | 0.771 | CYP2C19 substrate | 0.671 |
| CYP2C8 substrate | 0.553 | CYP2C9 inhibitor | 0.997 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.376 | CYP2E1 substrate | 0.104 |
| CYP3A4 inhibitor | 0.324 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.319 | CL | 3.475 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.193 | Hepatotoxicity | 0.67 |
| Mutagenicity | 0.158 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.026 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.587 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.717 | IGC50 | 4.143 |
| LC50FM | 1.169 | LC50DM | -3.611 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.158 | NR-AR-LBD | 0.482 |
| NR-AhR | 0.835 | NR-Aromatase | 0.041 |
| NR-ER | 0.588 | NR-ER-LBD | 0.524 |
| NR-PPAR-gamma | 0.644 | SR-ARE | 0.829 |
| SR-ATAD5 | 0.594 | SR-HSE | 0.11 |
| SR-MMP | 0.936 | SR-p53 | 0.541 |
Similar covalent drugs
No similar covalent drugs found for this compound.