Compound information
- Natural Products
- ZC2031943
- Molecular Formula
- C20H27N5O3S2
- Molecular Weight
- 449.155531724 g/mol
- Structure
-
- IUPAC Name
- 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-methyl-3-(1-piperidylsulfonyl)phenyl]acetamide
- InChI
- InChI=1S/C20H27N5O3S2/c1-14-6-7-16(12-18(14)30(27,28)24-10-4-3-5-11-24)21-19(26)13-29-20-23-22-15(2)25(20)17-8-9-17/h6-7,12,17H,3-5,8-11,13H2,1-2H3,(H,21,26)
- InChI Key
- AQLPWTQKRVXSRP-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CSc2nnc(C)n2C2CC2)cc1S(=O)(=O)N1CCCCC1
- Source
- ZINC000010021564
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 97.19 Å2 | LogP | 2.564 |
| LogS | -4.191 | LogD | 2.118 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.747 | Pgp substrate | 0.996 |
| HIA | 0.967 | F20 % | 0.977 |
| F30 % | 0.646 | Caco-2 | -5.373 |
| MDCK | -5.039 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.058 | PPB | 94.617 |
| VD | 1.305 | Fu | 1.062 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.524 |
| CYP2A6 substrate | 0.328 | CYP2B6 substrate | 0.489 |
| CYP2C19 inhibitor | 0.847 | CYP2C19 substrate | 0.718 |
| CYP2C8 substrate | 0.712 | CYP2C9 inhibitor | 0.531 |
| CYP2C9 substrate | 0.39 | CYP2D6 inhibitor | 0.144 |
| CYP2D6 substrate | 0.747 | CYP2E1 substrate | 0.215 |
| CYP3A4 inhibitor | 0.868 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.159 | CL | 8.337 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.287 | Hepatotoxicity | 0.417 |
| Mutagenicity | 0.05 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.652 | Skin Sensitization | 0.024 |
| Carcinogenicity | 0.842 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.181 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.742 | IGC50 | 3.586 |
| LC50FM | -2.65 | LC50DM | 1.826 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.134 | NR-AR-LBD | 0.409 |
| NR-AhR | 0.294 | NR-Aromatase | 0.332 |
| NR-ER | 0.43 | NR-ER-LBD | 0.37 |
| NR-PPAR-gamma | 0.647 | SR-ARE | 0.781 |
| SR-ATAD5 | 0.337 | SR-HSE | 0.051 |
| SR-MMP | 0.022 | SR-p53 | 0.069 |
Similar covalent drugs
No similar covalent drugs found for this compound.