Compound information
- Natural Products
- ZC2791340
- Molecular Formula
- C23H29ClN4O3S
- Molecular Weight
- 476.164889468 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]azepane-1-carboxamide
- InChI
- InChI=1S/C23H29ClN4O3S/c24-19-6-5-7-21(18-19)26-14-16-28(17-15-26)32(30,31)22-10-8-20(9-11-22)25-23(29)27-12-3-1-2-4-13-27/h5-11,18H,1-4,12-17H2,(H,25,29)
- InChI Key
- RDMJLCYPAGDNKU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1)N1CCCCCC1
- Source
- ZINC000408596085
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.96 Å2 | LogP | 4.544 |
| LogS | -6.07 | LogD | 4.203 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.381 | Pgp substrate | 0.988 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.96 | Caco-2 | -4.548 |
| MDCK | -5.196 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.853 | PPB | 97.53 |
| VD | 1.236 | Fu | 1.86 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.043 | CYP1A2 substrate | 0.629 |
| CYP2A6 substrate | 0.482 | CYP2B6 substrate | 0.6 |
| CYP2C19 inhibitor | 0.86 | CYP2C19 substrate | 0.872 |
| CYP2C8 substrate | 0.802 | CYP2C9 inhibitor | 0.757 |
| CYP2C9 substrate | 0.781 | CYP2D6 inhibitor | 0.46 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.728 |
| CYP3A4 inhibitor | 0.696 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.46 | CL | 3.936 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.963 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.379 |
| FDAMDD | 0.592 | Skin Sensitization | 0.012 |
| Carcinogenicity | 0.491 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.466 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.608 | IGC50 | 4.401 |
| LC50FM | -6.573 | LC50DM | -6.288 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.161 | NR-AR-LBD | 0.295 |
| NR-AhR | 0.675 | NR-Aromatase | 0.795 |
| NR-ER | 0.452 | NR-ER-LBD | 0.382 |
| NR-PPAR-gamma | 0.344 | SR-ARE | 0.878 |
| SR-ATAD5 | 0.383 | SR-HSE | 0.125 |
| SR-MMP | 0.856 | SR-p53 | 0.4 |
Similar covalent drugs
No similar covalent drugs found for this compound.