Compound information
- Natural Products
- ZC2643275
- Molecular Formula
- C22H25N3O4S
- Molecular Weight
- 427.15657728 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-[[(3S)-1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]-4-phenyl-thiazole-5-carboxylate
- InChI
- InChI=1S/C22H25N3O4S/c1-2-29-21(28)18-17(14-7-4-3-5-8-14)23-22(30-18)24-19(26)16-9-6-12-25(13-16)20(27)15-10-11-15/h3-5,7-8,15-16H,2,6,9-13H2,1H3,(H,23,24,26)/t16-/m0/s1
- InChI Key
- VSZNVDKQVUCTGV-INIZCTEOSA-N
- SMILES
- CCOC(=O)c1sc(NC(=O)[C@H]2CCCN(C(=O)C3CC3)C2)nc1-c1ccccc1
- Source
- ZINC000071850892
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 88.6 Å2 | LogP | 3.577 |
| LogS | -4.11 | LogD | 3.775 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.873 | Pgp substrate | 0.526 |
| HIA | 0.958 | F20 % | 0.987 |
| F30 % | 0.01 | Caco-2 | -5.235 |
| MDCK | -4.657 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.043 | PPB | 92.859 |
| VD | 1.513 | Fu | 1.66 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.962 | CYP1A2 substrate | 0.434 |
| CYP2A6 substrate | 0.457 | CYP2B6 substrate | 0.736 |
| CYP2C19 inhibitor | 0.694 | CYP2C19 substrate | 0.74 |
| CYP2C8 substrate | 0.548 | CYP2C9 inhibitor | 0.981 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.08 |
| CYP2D6 substrate | 0.232 | CYP2E1 substrate | 0.148 |
| CYP3A4 inhibitor | 0.725 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.369 | CL | 4.442 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.072 | Hepatotoxicity | 0.46 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.038 |
| FDAMDD | 0.126 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.228 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.023 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.494 | IGC50 | 3.953 |
| LC50FM | -2.037 | LC50DM | 1.403 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.881 | NR-AR-LBD | 0.319 |
| NR-AhR | 0.95 | NR-Aromatase | 0.267 |
| NR-ER | 0.726 | NR-ER-LBD | 0.442 |
| NR-PPAR-gamma | 0.789 | SR-ARE | 0.628 |
| SR-ATAD5 | 0.873 | SR-HSE | 0.525 |
| SR-MMP | 0.924 | SR-p53 | 0.774 |
Similar covalent drugs
No similar covalent drugs found for this compound.