Compound information
- Natural Products
- ZC3541512
- Molecular Formula
- C30H26N2O6S2
- Molecular Weight
- 574.123228552 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-5-phenyl-2-thienyl)amino]-4-oxo-but-2-enoyl]amino]-5-phenyl-thiophene-3-carboxylate
- InChI
- InChI=1S/C30H26N2O6S2/c1-3-37-29(35)21-17-23(19-11-7-5-8-12-19)39-27(21)31-25(33)15-16-26(34)32-28-22(30(36)38-4-2)18-24(40-28)20-13-9-6-10-14-20/h5-18H,3-4H2,1-2H3,(H,31,33)(H,32,34)/b16-15+
- InChI Key
- RAOBRUINSOBKQW-FOCLMDBBSA-N
- SMILES
- CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)/C=C/C(=O)Nc1sc(-c2ccccc2)cc1C(=O)OCC
- Source
- ZINC000100842958
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 40 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 10 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 110.8 Å2 | LogP | 6.318 |
| LogS | -6.03 | LogD | 4.161 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.007 |
| HIA | 0.954 | F20 % | 0.052 |
| F30 % | 0.0 | Caco-2 | -5.742 |
| MDCK | -4.654 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 100.497 |
| VD | 0.751 | Fu | 2.983 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.194 | CYP1A2 substrate | 0.694 |
| CYP2A6 substrate | 0.229 | CYP2B6 substrate | 0.729 |
| CYP2C19 inhibitor | 0.63 | CYP2C19 substrate | 0.731 |
| CYP2C8 substrate | 0.615 | CYP2C9 inhibitor | 0.824 |
| CYP2C9 substrate | 0.579 | CYP2D6 inhibitor | 0.156 |
| CYP2D6 substrate | 0.331 | CYP2E1 substrate | 0.153 |
| CYP3A4 inhibitor | 0.66 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.476 | CL | 2.393 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.225 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.117 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.0 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.381 | IGC50 | 5.416 |
| LC50FM | 3.765 | LC50DM | 4.299 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.568 | NR-AR-LBD | 0.751 |
| NR-AhR | 0.988 | NR-Aromatase | 0.414 |
| NR-ER | 0.747 | NR-ER-LBD | 0.858 |
| NR-PPAR-gamma | 0.97 | SR-ARE | 0.937 |
| SR-ATAD5 | 0.979 | SR-HSE | 0.51 |
| SR-MMP | 0.941 | SR-p53 | 0.941 |
Similar covalent drugs
No similar covalent drugs found for this compound.