Compound information
- Natural Products
- ZC1582005
- Molecular Formula
- C21H32N4O4S
- Molecular Weight
- 436.214426504 g/mol
- Structure
-
- IUPAC Name
- (3S)-N3-[4-(azepan-1-ylsulfonyl)phenyl]-N1,N1-dimethyl-piperidine-1,3-dicarboxamide
- InChI
- InChI=1S/C21H32N4O4S/c1-23(2)21(27)24-13-7-8-17(16-24)20(26)22-18-9-11-19(12-10-18)30(28,29)25-14-5-3-4-6-15-25/h9-12,17H,3-8,13-16H2,1-2H3,(H,22,26)/t17-/m0/s1
- InChI Key
- LGERGEKGUUEUFV-KRWDZBQOSA-N
- SMILES
- CN(C)C(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1
- Source
- ZINC000032913077
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 90.03 Å2 | LogP | 2.326 |
| LogS | -3.319 | LogD | 2.168 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.992 |
| HIA | 0.949 | F20 % | 0.972 |
| F30 % | 0.197 | Caco-2 | -5.089 |
| MDCK | -5.537 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.836 | PPB | 93.588 |
| VD | 0.971 | Fu | 0.739 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.548 |
| CYP2A6 substrate | 0.498 | CYP2B6 substrate | 0.571 |
| CYP2C19 inhibitor | 0.071 | CYP2C19 substrate | 0.766 |
| CYP2C8 substrate | 0.783 | CYP2C9 inhibitor | 0.064 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.932 | CYP2E1 substrate | 0.851 |
| CYP3A4 inhibitor | 0.101 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.387 | CL | 3.959 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.717 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.113 |
| FDAMDD | 0.525 | Skin Sensitization | 0.008 |
| Carcinogenicity | 0.148 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.023 | Respiratory Toxicity | 0.125 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.396 | IGC50 | 2.489 |
| LC50FM | -7.967 | LC50DM | -1.021 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.25 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.136 | NR-Aromatase | 0.978 |
| NR-ER | 0.487 | NR-ER-LBD | 0.424 |
| NR-PPAR-gamma | 0.273 | SR-ARE | 0.74 |
| SR-ATAD5 | 0.411 | SR-HSE | 0.121 |
| SR-MMP | 0.488 | SR-p53 | 0.093 |
Similar covalent drugs
No similar covalent drugs found for this compound.