Compound information
- Natural Products
- ZC1921005
- Molecular Formula
- C17H24ClN3O2
- Molecular Weight
- 337.155704688 g/mol
- Structure
-
- IUPAC Name
- N1-(4-chlorophenyl)-N4-[(1S)-1-methylpropyl]piperidine-1,4-dicarboxamide
- InChI
- InChI=1S/C17H24ClN3O2/c1-3-12(2)19-16(22)13-8-10-21(11-9-13)17(23)20-15-6-4-14(18)5-7-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,22)(H,20,23)/t12-/m0/s1
- InChI Key
- OEJYAIWSYZTJKZ-LBPRGKRZSA-N
- SMILES
- CC[C@H](C)NC(=O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
- Source
- ZINC000004965525
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 61.44 Å2 | LogP | 2.932 |
| LogS | -3.828 | LogD | 3.248 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.025 | Pgp substrate | 0.99 |
| HIA | 0.921 | F20 % | 0.991 |
| F30 % | 0.769 | Caco-2 | -4.879 |
| MDCK | -5.844 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.52 | PPB | 78.004 |
| VD | 0.977 | Fu | 1.197 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.745 |
| CYP2A6 substrate | 0.701 | CYP2B6 substrate | 0.646 |
| CYP2C19 inhibitor | 0.369 | CYP2C19 substrate | 0.901 |
| CYP2C8 substrate | 0.78 | CYP2C9 inhibitor | 0.113 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.74 |
| CYP3A4 inhibitor | 0.123 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.292 | CL | 3.404 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.652 | Hepatotoxicity | 0.929 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.399 |
| FDAMDD | 0.456 | Skin Sensitization | 0.524 |
| Carcinogenicity | 0.219 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.4 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.049 | IGC50 | 2.526 |
| LC50FM | -1.125 | LC50DM | 2.188 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.097 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.029 | NR-Aromatase | 0.035 |
| NR-ER | 0.327 | NR-ER-LBD | 0.294 |
| NR-PPAR-gamma | 0.245 | SR-ARE | 0.62 |
| SR-ATAD5 | 0.417 | SR-HSE | 0.093 |
| SR-MMP | 0.04 | SR-p53 | 0.086 |
Similar covalent drugs
No similar covalent drugs found for this compound.