Compound information
- Natural Products
- ZC827295
- Molecular Formula
- C14H18N4OS2
- Molecular Weight
- 322.092203196 g/mol
- Structure
-
- IUPAC Name
- N-[(1-methylindazol-6-yl)methyl]-1,2,5-dithiazepane-5-carboxamide
- InChI
- InChI=1S/C14H18N4OS2/c1-17-13-8-11(2-3-12(13)10-16-17)9-15-14(19)18-4-6-20-21-7-5-18/h2-3,8,10H,4-7,9H2,1H3,(H,15,19)
- InChI Key
- BEGNEKQVFKMVKG-UHFFFAOYSA-N
- SMILES
- Cn1ncc2ccc(CNC(=O)N3CCSSCC3)cc21
- Source
- ZINC001775989817
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 50.16 Å2 | LogP | 1.793 |
| LogS | -3.445 | LogD | 1.684 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.502 | Pgp substrate | 0.261 |
| HIA | 0.964 | F20 % | 0.983 |
| F30 % | 0.214 | Caco-2 | -4.488 |
| MDCK | -5.023 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.709 | PPB | 72.427 |
| VD | 1.355 | Fu | 0.834 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.762 | CYP1A2 substrate | 0.704 |
| CYP2A6 substrate | 0.679 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.349 | CYP2C19 substrate | 0.728 |
| CYP2C8 substrate | 0.63 | CYP2C9 inhibitor | 0.098 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.924 | CYP2E1 substrate | 0.718 |
| CYP3A4 inhibitor | 0.564 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.657 | CL | 7.069 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.146 | Hepatotoxicity | 0.865 |
| Mutagenicity | 0.12 | Rat Oral Acute Toxicity | 0.273 |
| FDAMDD | 0.569 | Skin Sensitization | 0.509 |
| Carcinogenicity | 0.977 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.176 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.98 | IGC50 | 3.448 |
| LC50FM | -1.027 | LC50DM | -3.902 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.148 | NR-AR-LBD | 0.359 |
| NR-AhR | 0.602 | NR-Aromatase | 0.434 |
| NR-ER | 0.508 | NR-ER-LBD | 0.377 |
| NR-PPAR-gamma | 0.186 | SR-ARE | 0.25 |
| SR-ATAD5 | 0.724 | SR-HSE | 0.209 |
| SR-MMP | 0.01 | SR-p53 | 0.476 |
Similar covalent drugs
No similar covalent drugs found for this compound.