Compound information
- Natural Products
- ZC1386969
- Molecular Formula
- C18H22N4O3
- Molecular Weight
- 342.169190564 g/mol
- Structure
-
- IUPAC Name
- 4-(cyclopropanecarbonyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-1,4-diazepane-1-carboxamide
- InChI
- InChI=1S/C18H22N4O3/c1-12-19-15-11-14(5-6-16(15)25-12)20-18(24)22-8-2-7-21(9-10-22)17(23)13-3-4-13/h5-6,11,13H,2-4,7-10H2,1H3,(H,20,24)
- InChI Key
- OWPQZZSDCVKTOY-UHFFFAOYSA-N
- SMILES
- Cc1nc2cc(NC(=O)N3CCCN(C(=O)C4CC4)CC3)ccc2o1
- Source
- ZINC000122223091
Warheads
- Urea carbonyl
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.68 Å2 | LogP | 1.759 |
| LogS | -2.984 | LogD | 1.755 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.186 | Pgp substrate | 0.983 |
| HIA | 0.968 | F20 % | 0.983 |
| F30 % | 0.842 | Caco-2 | -4.574 |
| MDCK | -5.114 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.308 | PPB | 43.846 |
| VD | 0.792 | Fu | 0.372 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.117 | CYP1A2 substrate | 0.692 |
| CYP2A6 substrate | 0.562 | CYP2B6 substrate | 0.657 |
| CYP2C19 inhibitor | 0.867 | CYP2C19 substrate | 0.791 |
| CYP2C8 substrate | 0.66 | CYP2C9 inhibitor | 0.56 |
| CYP2C9 substrate | 0.293 | CYP2D6 inhibitor | 0.048 |
| CYP2D6 substrate | 0.95 | CYP2E1 substrate | 0.265 |
| CYP3A4 inhibitor | 0.077 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.551 | CL | 3.115 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.024 | Hepatotoxicity | 0.607 |
| Mutagenicity | 0.029 | Rat Oral Acute Toxicity | 0.408 |
| FDAMDD | 0.841 | Skin Sensitization | 0.092 |
| Carcinogenicity | 0.559 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.694 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.71 | IGC50 | 2.39 |
| LC50FM | -12.949 | LC50DM | -6.354 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.441 | NR-AR-LBD | 0.309 |
| NR-AhR | 0.855 | NR-Aromatase | 0.027 |
| NR-ER | 0.516 | NR-ER-LBD | 0.314 |
| NR-PPAR-gamma | 0.331 | SR-ARE | 0.822 |
| SR-ATAD5 | 0.619 | SR-HSE | 0.177 |
| SR-MMP | 0.015 | SR-p53 | 0.593 |
Similar covalent drugs
No similar covalent drugs found for this compound.