Compound information
- Natural Products
- ZC746476
- Molecular Formula
- C23H34N4O4S
- Molecular Weight
- 462.230076568 g/mol
- Structure
-
- IUPAC Name
- 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[4-[[(3S,5S)-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-/m0/s1
- InChI Key
- CXQWHFGRTSUXHJ-ROUUACIJSA-N
- SMILES
- C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(C(=O)C4CC4)CC3)cc2)C1
- Source
- ZINC000035286727
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 | 2.535 |
| LogS | -3.532 | LogD | 2.204 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.055 | Pgp substrate | 0.992 |
| HIA | 0.97 | F20 % | 0.993 |
| F30 % | 0.68 | Caco-2 | -5.205 |
| MDCK | -5.369 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.667 | PPB | 91.85 |
| VD | 1.599 | Fu | 0.688 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.571 |
| CYP2A6 substrate | 0.675 | CYP2B6 substrate | 0.741 |
| CYP2C19 inhibitor | 0.817 | CYP2C19 substrate | 0.857 |
| CYP2C8 substrate | 0.721 | CYP2C9 inhibitor | 0.054 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.266 |
| CYP3A4 inhibitor | 0.549 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.365 | CL | 10.111 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.389 | Hepatotoxicity | 0.844 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.212 |
| FDAMDD | 0.515 | Skin Sensitization | 0.607 |
| Carcinogenicity | 0.086 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.058 | Respiratory Toxicity | 0.581 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.042 | IGC50 | 2.219 |
| LC50FM | -12.609 | LC50DM | -6.002 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.418 | NR-AR-LBD | 0.27 |
| NR-AhR | 0.038 | NR-Aromatase | 0.019 |
| NR-ER | 0.183 | NR-ER-LBD | 0.371 |
| NR-PPAR-gamma | 0.123 | SR-ARE | 0.279 |
| SR-ATAD5 | 0.337 | SR-HSE | 0.091 |
| SR-MMP | 0.019 | SR-p53 | 0.081 |
Similar covalent drugs
No similar covalent drugs found for this compound.