Compound information
- Natural Products
- ZC2399443
- Molecular Formula
- C24H32N4O2
- Molecular Weight
- 408.252526264 g/mol
- Structure
-
- IUPAC Name
- N-(3-ethylphenyl)-11-(3-pyridylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide
- InChI
- InChI=1S/C24H32N4O2/c1-2-20-5-3-7-22(15-20)26-23(29)28-11-8-24(9-12-28)18-27(13-14-30-19-24)17-21-6-4-10-25-16-21/h3-7,10,15-16H,2,8-9,11-14,17-19H2,1H3,(H,26,29)
- InChI Key
- XJWJGIDHTASAED-UHFFFAOYSA-N
- SMILES
- CCc1cccc(NC(=O)N2CCC3(CC2)COCCN(Cc2cccnc2)C3)c1
- Source
- ZINC000096239899
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 57.7 Å2 | LogP | 3.198 |
| LogS | -3.675 | LogD | 2.96 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.989 | Pgp substrate | 0.914 |
| HIA | 0.964 | F20 % | 0.835 |
| F30 % | 0.764 | Caco-2 | -4.875 |
| MDCK | -5.387 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.639 | PPB | 95.349 |
| VD | 1.298 | Fu | 1.035 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.64 |
| CYP2A6 substrate | 0.761 | CYP2B6 substrate | 0.704 |
| CYP2C19 inhibitor | 0.111 | CYP2C19 substrate | 0.862 |
| CYP2C8 substrate | 0.775 | CYP2C9 inhibitor | 0.332 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.881 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.127 |
| CYP3A4 inhibitor | 0.502 | CYP3A4 substrate | 0.955 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.556 | CL | 9.366 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.898 | Hepatotoxicity | 0.344 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.784 |
| FDAMDD | 0.813 | Skin Sensitization | 0.772 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.987 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.873 | IGC50 | 3.492 |
| LC50FM | 1.282 | LC50DM | -1.172 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.349 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.676 | NR-Aromatase | 0.086 |
| NR-ER | 0.389 | NR-ER-LBD | 0.38 |
| NR-PPAR-gamma | 0.152 | SR-ARE | 0.874 |
| SR-ATAD5 | 0.355 | SR-HSE | 0.322 |
| SR-MMP | 0.37 | SR-p53 | 0.093 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.