Compound information
- Natural Products
- ZC603336
- Molecular Formula
- C18H22N4O3S
- Molecular Weight
- 374.141261564 g/mol
- Structure
-
- IUPAC Name
- [4-(benzenesulfonyl)piperazin-1-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
- InChI
- InChI=1S/C18H22N4O3S/c1-20-13-14(12-19-20)16-11-17(16)18(23)21-7-9-22(10-8-21)26(24,25)15-5-3-2-4-6-15/h2-6,12-13,16-17H,7-11H2,1H3/t16-,17+/m0/s1
- InChI Key
- HPGOESLFVZHXHM-DLBZAZTESA-N
- SMILES
- Cn1cc([C@@H]2C[C@H]2C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cn1
- Source
- ZINC000048288009
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 75.51 Å2 | LogP | 0.835 |
| LogS | -2.673 | LogD | 1.383 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.838 |
| HIA | 0.967 | F20 % | 0.991 |
| F30 % | 0.963 | Caco-2 | -4.988 |
| MDCK | -4.607 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.983 | PPB | 80.05 |
| VD | 0.75 | Fu | 0.674 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.505 |
| CYP2A6 substrate | 0.649 | CYP2B6 substrate | 0.593 |
| CYP2C19 inhibitor | 0.263 | CYP2C19 substrate | 0.76 |
| CYP2C8 substrate | 0.691 | CYP2C9 inhibitor | 0.038 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.837 | CYP2E1 substrate | 0.923 |
| CYP3A4 inhibitor | 0.052 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.672 | CL | 7.352 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.047 | Hepatotoxicity | 0.532 |
| Mutagenicity | 0.045 | Rat Oral Acute Toxicity | 0.445 |
| FDAMDD | 0.638 | Skin Sensitization | 0.01 |
| Carcinogenicity | 0.624 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.051 | Respiratory Toxicity | 0.137 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.28 | IGC50 | 2.233 |
| LC50FM | -10.976 | LC50DM | -1.246 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.243 | NR-AR-LBD | 0.379 |
| NR-AhR | 0.026 | NR-Aromatase | 0.121 |
| NR-ER | 0.27 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.105 | SR-ARE | 0.187 |
| SR-ATAD5 | 0.251 | SR-HSE | 0.062 |
| SR-MMP | 0.008 | SR-p53 | 0.043 |
Similar covalent drugs
No similar covalent drugs found for this compound.