Compound information
- Natural Products
- ZC245554
- Molecular Formula
- C20H28N4O5S
- Molecular Weight
- 436.178040996 g/mol
- Structure
-
- IUPAC Name
- 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(4-morpholinosulfonylphenyl)acetamide
- InChI
- InChI=1S/C20H28N4O5S/c25-19(15-22-7-9-23(10-8-22)20(26)16-1-2-16)21-17-3-5-18(6-4-17)30(27,28)24-11-13-29-14-12-24/h3-6,16H,1-2,7-15H2,(H,21,25)
- InChI Key
- UDRSYVMXBCXKSF-UHFFFAOYSA-N
- SMILES
- O=C(CN1CCN(C(=O)C2CC2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
- Source
- ZINC000035286982
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 99.26 Å2 | LogP | 0.46 |
| LogS | -2.61 | LogD | 1.131 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.987 |
| HIA | 0.97 | F20 % | 0.986 |
| F30 % | 0.294 | Caco-2 | -5.101 |
| MDCK | -5.45 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.799 | PPB | 83.163 |
| VD | 1.308 | Fu | 0.325 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.519 |
| CYP2A6 substrate | 0.576 | CYP2B6 substrate | 0.73 |
| CYP2C19 inhibitor | 0.559 | CYP2C19 substrate | 0.723 |
| CYP2C8 substrate | 0.632 | CYP2C9 inhibitor | 0.1 |
| CYP2C9 substrate | 0.07 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.618 | CYP2E1 substrate | 0.168 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.299 | CL | 5.974 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.148 | Hepatotoxicity | 0.635 |
| Mutagenicity | 0.057 | Rat Oral Acute Toxicity | 0.162 |
| FDAMDD | 0.368 | Skin Sensitization | 0.191 |
| Carcinogenicity | 0.034 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.076 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.091 | IGC50 | 1.688 |
| LC50FM | -16.556 | LC50DM | -4.508 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.31 | NR-AR-LBD | 0.357 |
| NR-AhR | 0.092 | NR-Aromatase | 0.014 |
| NR-ER | 0.193 | NR-ER-LBD | 0.381 |
| NR-PPAR-gamma | 0.109 | SR-ARE | 0.617 |
| SR-ATAD5 | 0.307 | SR-HSE | 0.102 |
| SR-MMP | 0.012 | SR-p53 | 0.112 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.