Compound information
- Natural Products
- ZC981588
- Molecular Formula
- C15H20N6OS
- Molecular Weight
- 332.14193026 g/mol
- Structure
-
- IUPAC Name
- 4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-(3-pyridyl)-1,4-diazepane-1-carboxamide
- InChI
- InChI=1S/C15H20N6OS/c1-2-13-18-15(23-19-13)21-8-4-7-20(9-10-21)14(22)17-12-5-3-6-16-11-12/h3,5-6,11H,2,4,7-10H2,1H3,(H,17,22)
- InChI Key
- XOVSWHCNVLZDKP-UHFFFAOYSA-N
- SMILES
- CCc1nsc(N2CCCN(C(=O)Nc3cccnc3)CC2)n1
- Source
- ZINC000096434120
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.25 Å2 | LogP | 2.434 |
| LogS | -3.165 | LogD | 1.947 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.107 | Pgp substrate | 0.053 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.943 | Caco-2 | -4.762 |
| MDCK | -5.217 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.417 | PPB | 90.7 |
| VD | 0.776 | Fu | 1.146 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.454 | CYP1A2 substrate | 0.682 |
| CYP2A6 substrate | 0.657 | CYP2B6 substrate | 0.709 |
| CYP2C19 inhibitor | 0.762 | CYP2C19 substrate | 0.703 |
| CYP2C8 substrate | 0.64 | CYP2C9 inhibitor | 0.58 |
| CYP2C9 substrate | 0.316 | CYP2D6 inhibitor | 0.061 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.368 |
| CYP3A4 inhibitor | 0.115 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.831 | CL | 6.422 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.858 | Hepatotoxicity | 0.336 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.38 |
| FDAMDD | 0.761 | Skin Sensitization | 0.181 |
| Carcinogenicity | 0.89 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.947 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.758 | IGC50 | 2.538 |
| LC50FM | -2.942 | LC50DM | -5.503 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.205 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.632 | NR-Aromatase | 0.03 |
| NR-ER | 0.516 | NR-ER-LBD | 0.272 |
| NR-PPAR-gamma | 0.313 | SR-ARE | 0.845 |
| SR-ATAD5 | 0.705 | SR-HSE | 0.082 |
| SR-MMP | 0.021 | SR-p53 | 0.089 |
Similar covalent drugs
No similar covalent drugs found for this compound.