Compound information
- Natural Products
- ZC739882
- Molecular Formula
- C23H34N4O4S
- Molecular Weight
- 462.230076568 g/mol
- Structure
-
- IUPAC Name
- 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[4-[[(3R,5R)-3,5-dimethyl-1-piperidyl]sulfonyl]phenyl]acetamide
- InChI
- InChI=1S/C23H34N4O4S/c1-17-13-18(2)15-27(14-17)32(30,31)21-7-5-20(6-8-21)24-22(28)16-25-9-11-26(12-10-25)23(29)19-3-4-19/h5-8,17-19H,3-4,9-16H2,1-2H3,(H,24,28)/t17-,18-/m1/s1
- InChI Key
- CXQWHFGRTSUXHJ-QZTJIDSGSA-N
- SMILES
- C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(C(=O)C4CC4)CC3)cc2)C1
- Source
- ZINC000035286729
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 90.03 Å2 | LogP | 2.69 |
| LogS | -3.886 | LogD | 1.928 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.997 |
| HIA | 0.969 | F20 % | 0.993 |
| F30 % | 0.743 | Caco-2 | -5.249 |
| MDCK | -5.282 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.059 | PPB | 90.037 |
| VD | 1.364 | Fu | 0.698 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.552 |
| CYP2A6 substrate | 0.513 | CYP2B6 substrate | 0.651 |
| CYP2C19 inhibitor | 0.745 | CYP2C19 substrate | 0.781 |
| CYP2C8 substrate | 0.63 | CYP2C9 inhibitor | 0.157 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.244 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.171 |
| CYP3A4 inhibitor | 0.276 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.278 | CL | 9.1 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.511 | Hepatotoxicity | 0.82 |
| Mutagenicity | 0.049 | Rat Oral Acute Toxicity | 0.171 |
| FDAMDD | 0.652 | Skin Sensitization | 0.747 |
| Carcinogenicity | 0.092 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.085 | Respiratory Toxicity | 0.491 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.024 | IGC50 | 2.563 |
| LC50FM | -11.774 | LC50DM | -3.877 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.305 | NR-AR-LBD | 0.296 |
| NR-AhR | 0.053 | NR-Aromatase | 0.015 |
| NR-ER | 0.195 | NR-ER-LBD | 0.44 |
| NR-PPAR-gamma | 0.1 | SR-ARE | 0.631 |
| SR-ATAD5 | 0.322 | SR-HSE | 0.129 |
| SR-MMP | 0.025 | SR-p53 | 0.154 |
Similar covalent drugs
No similar covalent drugs found for this compound.