Compound information
- Natural Products
- ZC231731
- Molecular Formula
- C18H29N5O3S
- Molecular Weight
- 395.199110788 g/mol
- Structure
-
- IUPAC Name
- 4-(4-benzylpiperazine-1-carbonyl)-N,N-dimethyl-piperazine-1-sulfonamide
- InChI
- InChI=1S/C18H29N5O3S/c1-19(2)27(25,26)23-14-12-22(13-15-23)18(24)21-10-8-20(9-11-21)16-17-6-4-3-5-7-17/h3-7H,8-16H2,1-2H3
- InChI Key
- GZLATUZJZLJCMQ-UHFFFAOYSA-N
- SMILES
- CN(C)S(=O)(=O)N1CCN(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
- Source
- ZINC000585139338
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 67.41 Å2 | LogP | 1.122 |
| LogS | -2.423 | LogD | 1.415 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 1.0 |
| HIA | 0.779 | F20 % | 0.0 |
| F30 % | 0.0 | Caco-2 | -4.217 |
| MDCK | -5.017 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 1.0 | PPB | 70.871 |
| VD | 0.841 | Fu | 0.369 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.608 |
| CYP2A6 substrate | 0.794 | CYP2B6 substrate | 0.762 |
| CYP2C19 inhibitor | 0.15 | CYP2C19 substrate | 0.802 |
| CYP2C8 substrate | 0.638 | CYP2C9 inhibitor | 0.147 |
| CYP2C9 substrate | 0.811 | CYP2D6 inhibitor | 0.167 |
| CYP2D6 substrate | 0.931 | CYP2E1 substrate | 0.782 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.787 | CL | 6.323 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.874 |
| Mutagenicity | 0.747 | Rat Oral Acute Toxicity | 0.957 |
| FDAMDD | 0.318 | Skin Sensitization | 0.87 |
| Carcinogenicity | 0.733 | Eye Corrosion | 0.123 |
| Eye Irritation | 0.041 | Respiratory Toxicity | 0.875 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.652 | IGC50 | 1.874 |
| LC50FM | -6.58 | LC50DM | -8.344 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.139 | NR-AR-LBD | 0.329 |
| NR-AhR | 0.073 | NR-Aromatase | 0.014 |
| NR-ER | 0.091 | NR-ER-LBD | 0.309 |
| NR-PPAR-gamma | 0.054 | SR-ARE | 0.343 |
| SR-ATAD5 | 0.286 | SR-HSE | 0.908 |
| SR-MMP | 0.017 | SR-p53 | 0.152 |
Similar covalent drugs
No similar covalent drugs found for this compound.