Compound information
- Natural Products
- ZC2390048
- Molecular Formula
- C28H33N3O2
- Molecular Weight
- 443.257277296 g/mol
- Structure
-
- IUPAC Name
- (E)-1-[(2S)-2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenyl-prop-2-en-1-one
- InChI
- InChI=1S/C28H33N3O2/c32-26(12-11-23-7-3-1-4-8-23)30-15-13-28(14-16-30)21-25(28)27(33)31-19-17-29(18-20-31)22-24-9-5-2-6-10-24/h1-12,25H,13-22H2/b12-11+/t25-/m1/s1
- InChI Key
- WXNYUYAVKUNEMR-ZEWVGQQJSA-N
- SMILES
- O=C(/C=C/c1ccccc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000299801018
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 33 | Ring Count | 5 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.86 Å2 | LogP | 3.651 |
| LogS | -4.176 | LogD | 4.61 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.775 | Pgp substrate | 0.923 |
| HIA | 0.972 | F20 % | 0.989 |
| F30 % | 0.901 | Caco-2 | -4.869 |
| MDCK | -4.714 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 93.373 |
| VD | 2.095 | Fu | 1.427 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.66 |
| CYP2A6 substrate | 0.838 | CYP2B6 substrate | 0.774 |
| CYP2C19 inhibitor | 0.096 | CYP2C19 substrate | 0.753 |
| CYP2C8 substrate | 0.674 | CYP2C9 inhibitor | 0.333 |
| CYP2C9 substrate | 0.956 | CYP2D6 inhibitor | 0.649 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.616 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.142 | CL | 7.823 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.987 | Hepatotoxicity | 0.19 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.966 |
| FDAMDD | 0.811 | Skin Sensitization | 0.64 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.367 | Respiratory Toxicity | 0.703 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.872 | IGC50 | 3.61 |
| LC50FM | -3.633 | LC50DM | -3.441 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.324 | NR-AR-LBD | 0.386 |
| NR-AhR | 0.204 | NR-Aromatase | 0.019 |
| NR-ER | 0.694 | NR-ER-LBD | 0.633 |
| NR-PPAR-gamma | 0.16 | SR-ARE | 0.847 |
| SR-ATAD5 | 0.828 | SR-HSE | 0.364 |
| SR-MMP | 0.059 | SR-p53 | 0.208 |
Similar covalent drugs
No similar covalent drugs found for this compound.