Compound information
- Natural Products
- ZC1975453
- Molecular Formula
- C20H19N5O2S
- Molecular Weight
- 393.125945848 g/mol
- Structure
-
- IUPAC Name
- N6-phenyl-N2-(3-pyridyl)-4,5,7,8-tetrahydrothiazolo[4,5-d]azepine-2,6-dicarboxamide
- InChI
- InChI=1S/C20H19N5O2S/c26-18(22-15-7-4-10-21-13-15)19-24-16-8-11-25(12-9-17(16)28-19)20(27)23-14-5-2-1-3-6-14/h1-7,10,13H,8-9,11-12H2,(H,22,26)(H,23,27)
- InChI Key
- WCRMYAFJBRPVLC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)c1nc2c(s1)CCN(C(=O)Nc1ccccc1)CC2
- Source
- ZINC000096146928
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 87.22 Å2 | LogP | 2.905 |
| LogS | -4.19 | LogD | 2.897 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.381 | Pgp substrate | 0.039 |
| HIA | 0.956 | F20 % | 0.95 |
| F30 % | 0.467 | Caco-2 | -5.1 |
| MDCK | -5.521 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.097 | PPB | 94.929 |
| VD | 0.641 | Fu | 1.536 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.959 | CYP1A2 substrate | 0.714 |
| CYP2A6 substrate | 0.433 | CYP2B6 substrate | 0.548 |
| CYP2C19 inhibitor | 0.932 | CYP2C19 substrate | 0.665 |
| CYP2C8 substrate | 0.715 | CYP2C9 inhibitor | 0.961 |
| CYP2C9 substrate | 0.584 | CYP2D6 inhibitor | 0.59 |
| CYP2D6 substrate | 0.793 | CYP2E1 substrate | 0.341 |
| CYP3A4 inhibitor | 0.881 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.696 | CL | 4.305 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.783 | Hepatotoxicity | 0.824 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.287 |
| FDAMDD | 0.718 | Skin Sensitization | 0.384 |
| Carcinogenicity | 0.974 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.774 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.707 | IGC50 | 3.432 |
| LC50FM | -4.983 | LC50DM | -7.606 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.695 | NR-AR-LBD | 0.302 |
| NR-AhR | 0.975 | NR-Aromatase | 0.072 |
| NR-ER | 0.807 | NR-ER-LBD | 0.4 |
| NR-PPAR-gamma | 0.811 | SR-ARE | 0.893 |
| SR-ATAD5 | 0.831 | SR-HSE | 0.688 |
| SR-MMP | 0.924 | SR-p53 | 0.833 |
Similar covalent drugs
No similar covalent drugs found for this compound.