Compound information
- Natural Products
- ZC2609938
- Molecular Formula
- C19H18N4O2S2
- Molecular Weight
- 398.087117816 g/mol
- Structure
-
- IUPAC Name
- N-[4-[2-oxo-2-[[4-(p-tolyl)thiazol-2-yl]amino]ethyl]thiazol-2-yl]cyclopropanecarboxamide
- InChI
- InChI=1S/C19H18N4O2S2/c1-11-2-4-12(5-3-11)15-10-27-19(21-15)22-16(24)8-14-9-26-18(20-14)23-17(25)13-6-7-13/h2-5,9-10,13H,6-8H2,1H3,(H,20,23,25)(H,21,22,24)
- InChI Key
- JABLDFFUYKSDRI-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)Cc3csc(NC(=O)C4CC4)n3)n2)cc1
- Source
- ZINC000012947983
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 83.98 Å2 | LogP | 4.044 |
| LogS | -5.078 | LogD | 5.29 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.992 | Pgp substrate | 0.002 |
| HIA | 0.956 | F20 % | 0.993 |
| F30 % | 0.206 | Caco-2 | -4.791 |
| MDCK | -4.682 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 99.518 |
| VD | 1.169 | Fu | 1.974 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.58 | CYP1A2 substrate | 0.646 |
| CYP2A6 substrate | 0.396 | CYP2B6 substrate | 0.69 |
| CYP2C19 inhibitor | 0.93 | CYP2C19 substrate | 0.908 |
| CYP2C8 substrate | 0.8 | CYP2C9 inhibitor | 0.974 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.074 |
| CYP2D6 substrate | 0.759 | CYP2E1 substrate | 0.236 |
| CYP3A4 inhibitor | 0.795 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.121 | CL | 2.873 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.102 | Hepatotoxicity | 0.609 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.12 |
| FDAMDD | 0.195 | Skin Sensitization | 0.108 |
| Carcinogenicity | 0.129 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.838 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.69 | IGC50 | 3.629 |
| LC50FM | -0.668 | LC50DM | 2.711 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.84 | NR-AR-LBD | 0.434 |
| NR-AhR | 0.975 | NR-Aromatase | 0.064 |
| NR-ER | 0.854 | NR-ER-LBD | 0.568 |
| NR-PPAR-gamma | 0.901 | SR-ARE | 0.889 |
| SR-ATAD5 | 0.919 | SR-HSE | 0.664 |
| SR-MMP | 0.989 | SR-p53 | 0.834 |
Similar covalent drugs
No similar covalent drugs found for this compound.