Compound information
- Natural Products
- ZC2819004
- Molecular Formula
- C25H23N5O5S2
- Molecular Weight
- 537.114060836 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-4-phenyl-thiazole-5-carboxylate
- InChI
- InChI=1S/C25H23N5O5S2/c1-2-35-24(32)22-21(18-8-4-3-5-9-18)28-25(36-22)29-23(31)19-10-12-20(13-11-19)37(33,34)30(16-6-14-26)17-7-15-27/h3-5,8-13H,2,6-7,16-17H2,1H3,(H,28,29,31)
- InChI Key
- CUQGCXMDHDAWDK-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)nc1-c1ccccc1
- Source
- ZINC000006147595
Warheads
- Nitrile
-
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 37 | Ring Count | 3 |
| Heteroatom Count | 12 | Rotatable Bond Count | 11 |
| Hydrogen Bond Acceptor Count | 9 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 153.25 Å2 | LogP | 2.987 |
| LogS | -4.324 | LogD | 2.97 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.071 | Pgp substrate | 0.999 |
| HIA | 0.96 | F20 % | 0.883 |
| F30 % | 0.108 | Caco-2 | -4.951 |
| MDCK | -4.838 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.027 | PPB | 99.605 |
| VD | 0.715 | Fu | 1.528 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.675 | CYP1A2 substrate | 0.571 |
| CYP2A6 substrate | 0.271 | CYP2B6 substrate | 0.649 |
| CYP2C19 inhibitor | 0.542 | CYP2C19 substrate | 0.687 |
| CYP2C8 substrate | 0.596 | CYP2C9 inhibitor | 0.993 |
| CYP2C9 substrate | 0.982 | CYP2D6 inhibitor | 0.039 |
| CYP2D6 substrate | 0.358 | CYP2E1 substrate | 0.14 |
| CYP3A4 inhibitor | 0.472 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.452 | CL | 6.046 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.484 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.043 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.335 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.127 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.014 | Respiratory Toxicity | 0.492 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.581 | IGC50 | 4.151 |
| LC50FM | 3.858 | LC50DM | 0.376 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.099 | NR-AR-LBD | 0.753 |
| NR-AhR | 0.929 | NR-Aromatase | 0.087 |
| NR-ER | 0.554 | NR-ER-LBD | 0.64 |
| NR-PPAR-gamma | 0.834 | SR-ARE | 0.833 |
| SR-ATAD5 | 0.786 | SR-HSE | 0.171 |
| SR-MMP | 0.92 | SR-p53 | 0.668 |
Similar covalent drugs
No similar covalent drugs found for this compound.