Compound information
- Natural Products
- ZC2645434
- Molecular Formula
- C23H30N4O3S
- Molecular Weight
- 442.20386182 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]azepane-1-carboxamide
- InChI
- InChI=1S/C23H30N4O3S/c28-23(26-14-6-1-2-7-15-26)24-20-10-12-22(13-11-20)31(29,30)27-18-16-25(17-19-27)21-8-4-3-5-9-21/h3-5,8-13H,1-2,6-7,14-19H2,(H,24,28)
- InChI Key
- FODQRPHUWFFAFT-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1)N1CCCCCC1
- Source
- ZINC000408589793
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.96 Å2 | LogP | 3.895 |
| LogS | -5.487 | LogD | 3.693 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.131 | Pgp substrate | 0.982 |
| HIA | 0.97 | F20 % | 0.994 |
| F30 % | 0.865 | Caco-2 | -4.585 |
| MDCK | -5.212 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.796 | PPB | 93.438 |
| VD | 1.16 | Fu | 1.501 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.094 | CYP1A2 substrate | 0.553 |
| CYP2A6 substrate | 0.424 | CYP2B6 substrate | 0.609 |
| CYP2C19 inhibitor | 0.694 | CYP2C19 substrate | 0.679 |
| CYP2C8 substrate | 0.664 | CYP2C9 inhibitor | 0.867 |
| CYP2C9 substrate | 0.9 | CYP2D6 inhibitor | 0.372 |
| CYP2D6 substrate | 0.975 | CYP2E1 substrate | 0.867 |
| CYP3A4 inhibitor | 0.183 | CYP3A4 substrate | 0.978 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.57 | CL | 4.429 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.827 | Hepatotoxicity | 0.871 |
| Mutagenicity | 0.037 | Rat Oral Acute Toxicity | 0.542 |
| FDAMDD | 0.498 | Skin Sensitization | 0.111 |
| Carcinogenicity | 0.42 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.434 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.335 | IGC50 | 4.261 |
| LC50FM | -5.85 | LC50DM | -6.461 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.198 | NR-AR-LBD | 0.278 |
| NR-AhR | 0.586 | NR-Aromatase | 0.608 |
| NR-ER | 0.466 | NR-ER-LBD | 0.382 |
| NR-PPAR-gamma | 0.27 | SR-ARE | 0.878 |
| SR-ATAD5 | 0.389 | SR-HSE | 0.134 |
| SR-MMP | 0.718 | SR-p53 | 0.246 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.