Compound information
- Natural Products
- ZC1584871
- Molecular Formula
- C21H32N4O4S
- Molecular Weight
- 436.214426504 g/mol
- Structure
-
- IUPAC Name
- (3R)-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-/m1/s1
- InChI Key
- LGERGEKGUUEUFV-QGZVFWFLSA-N
- SMILES
- CN(C)C(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1
- Source
- ZINC000032913076
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 | 2.399 |
| LogS | -3.511 | LogD | 2.091 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.994 |
| HIA | 0.935 | F20 % | 0.963 |
| F30 % | 0.19 | Caco-2 | -5.012 |
| MDCK | -5.427 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.475 | PPB | 91.887 |
| VD | 0.872 | Fu | 0.712 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.569 |
| CYP2A6 substrate | 0.516 | CYP2B6 substrate | 0.525 |
| CYP2C19 inhibitor | 0.19 | CYP2C19 substrate | 0.751 |
| CYP2C8 substrate | 0.723 | CYP2C9 inhibitor | 0.074 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.036 |
| CYP2D6 substrate | 0.881 | CYP2E1 substrate | 0.838 |
| CYP3A4 inhibitor | 0.259 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.372 | CL | 5.026 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.716 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.087 |
| FDAMDD | 0.484 | Skin Sensitization | 0.09 |
| Carcinogenicity | 0.08 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.013 | Respiratory Toxicity | 0.049 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.117 | IGC50 | 2.407 |
| LC50FM | -7.067 | LC50DM | -1.662 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.252 | NR-AR-LBD | 0.24 |
| NR-AhR | 0.092 | NR-Aromatase | 0.833 |
| NR-ER | 0.389 | NR-ER-LBD | 0.373 |
| NR-PPAR-gamma | 0.174 | SR-ARE | 0.65 |
| SR-ATAD5 | 0.365 | SR-HSE | 0.087 |
| SR-MMP | 0.215 | SR-p53 | 0.1 |
Similar covalent drugs
No similar covalent drugs found for this compound.