Compound information
- Natural Products
- ZC1420857
- Molecular Formula
- C17H15N5O3S
- Molecular Weight
- 369.08956034 g/mol
- Structure
-
- IUPAC Name
- N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-1-(cyclopropylmethyl)triazole-4-carboxamide
- InChI
- InChI=1S/C17H15N5O3S/c23-16(12-7-22(21-20-12)6-10-1-2-10)19-17-18-13(8-26-17)11-3-4-14-15(5-11)25-9-24-14/h3-5,7-8,10H,1-2,6,9H2,(H,18,19,23)
- InChI Key
- GEJDLNFGXXBDBP-UHFFFAOYSA-N
- SMILES
- O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1cn(CC2CC2)nn1
- Source
- ZINC000556152023
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 5 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 91.16 Å2 | LogP | 3.508 |
| LogS | -4.628 | LogD | 4.027 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.531 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.99 |
| F30 % | 0.745 | Caco-2 | -4.6 |
| MDCK | -4.78 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.061 | PPB | 96.811 |
| VD | 1.301 | Fu | 1.56 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.934 | CYP1A2 substrate | 0.728 |
| CYP2A6 substrate | 0.176 | CYP2B6 substrate | 0.446 |
| CYP2C19 inhibitor | 0.9 | CYP2C19 substrate | 0.796 |
| CYP2C8 substrate | 0.409 | CYP2C9 inhibitor | 0.813 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.209 |
| CYP2D6 substrate | 0.867 | CYP2E1 substrate | 0.17 |
| CYP3A4 inhibitor | 0.977 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.653 | CL | 13.122 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.178 | Hepatotoxicity | 0.66 |
| Mutagenicity | 0.207 | Rat Oral Acute Toxicity | 0.022 |
| FDAMDD | 0.301 | Skin Sensitization | 0.026 |
| Carcinogenicity | 0.205 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.976 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.541 | IGC50 | 3.788 |
| LC50FM | -1.722 | LC50DM | 1.432 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.782 | NR-AR-LBD | 0.496 |
| NR-AhR | 0.706 | NR-Aromatase | 0.05 |
| NR-ER | 0.792 | NR-ER-LBD | 0.444 |
| NR-PPAR-gamma | 0.822 | SR-ARE | 0.918 |
| SR-ATAD5 | 0.874 | SR-HSE | 0.849 |
| SR-MMP | 0.911 | SR-p53 | 0.565 |
Similar covalent drugs
No similar covalent drugs found for this compound.