Compound information
- Natural Products
- ZC1760687
- Molecular Formula
- C15H17FN4OS
- Molecular Weight
- 320.110710384 g/mol
- Structure
-
- IUPAC Name
- N-(4-fluorophenyl)-4-thiazol-2-yl-1,4-diazepane-1-carboxamide
- InChI
- InChI=1S/C15H17FN4OS/c16-12-2-4-13(5-3-12)18-14(21)19-7-1-8-20(10-9-19)15-17-6-11-22-15/h2-6,11H,1,7-10H2,(H,18,21)
- InChI Key
- UOIYMGIVCCPFHG-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCCN(c2nccs2)CC1
- Source
- ZINC000064412435
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 3.002 |
| LogS | -3.874 | LogD | 2.989 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.176 | Pgp substrate | 0.455 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.973 | Caco-2 | -4.759 |
| MDCK | -4.865 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.121 | PPB | 97.095 |
| VD | 0.791 | Fu | 1.467 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.753 |
| CYP2A6 substrate | 0.589 | CYP2B6 substrate | 0.663 |
| CYP2C19 inhibitor | 0.927 | CYP2C19 substrate | 0.791 |
| CYP2C8 substrate | 0.823 | CYP2C9 inhibitor | 0.773 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.266 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.78 |
| CYP3A4 inhibitor | 0.196 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.395 | CL | 2.315 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.627 | Hepatotoxicity | 0.883 |
| Mutagenicity | 0.065 | Rat Oral Acute Toxicity | 0.22 |
| FDAMDD | 0.282 | Skin Sensitization | 0.971 |
| Carcinogenicity | 0.955 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.902 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.243 | IGC50 | 2.426 |
| LC50FM | -2.143 | LC50DM | -4.006 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.442 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.806 | NR-Aromatase | 0.034 |
| NR-ER | 0.672 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.329 | SR-ARE | 0.868 |
| SR-ATAD5 | 0.708 | SR-HSE | 0.141 |
| SR-MMP | 0.419 | SR-p53 | 0.441 |
Similar covalent drugs
No similar covalent drugs found for this compound.