Compound information
- Natural Products
- ZC2500611
- Molecular Formula
- C24H29ClN4O3
- Molecular Weight
- 456.192818468 g/mol
- Structure
-
- IUPAC Name
- 4-[[(2S)-2-acetamido-3-(p-tolyl)propanoyl]amino]-N-(4-chlorophenyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C24H29ClN4O3/c1-16-3-5-18(6-4-16)15-22(26-17(2)30)23(31)27-21-11-13-29(14-12-21)24(32)28-20-9-7-19(25)8-10-20/h3-10,21-22H,11-15H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t22-/m0/s1
- InChI Key
- DGEXZHHCDJMNGH-QFIPXVFZSA-N
- SMILES
- CC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)NC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
- Source
- ZINC000013085046
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 90.54 Å2 | LogP | 3.287 |
| LogS | -4.214 | LogD | 2.936 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.916 |
| HIA | 0.935 | F20 % | 0.981 |
| F30 % | 0.155 | Caco-2 | -5.238 |
| MDCK | -5.326 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.046 | PPB | 94.36 |
| VD | 0.542 | Fu | 1.41 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.675 |
| CYP2A6 substrate | 0.375 | CYP2B6 substrate | 0.527 |
| CYP2C19 inhibitor | 0.738 | CYP2C19 substrate | 0.908 |
| CYP2C8 substrate | 0.903 | CYP2C9 inhibitor | 0.111 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.962 | CYP2E1 substrate | 0.448 |
| CYP3A4 inhibitor | 0.244 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.223 | CL | 2.57 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.281 | Hepatotoxicity | 0.846 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.301 |
| FDAMDD | 0.52 | Skin Sensitization | 0.088 |
| Carcinogenicity | 0.033 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.409 | IGC50 | 3.219 |
| LC50FM | -9.978 | LC50DM | -1.284 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.252 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.247 | NR-Aromatase | 0.044 |
| NR-ER | 0.378 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.361 | SR-ARE | 0.715 |
| SR-ATAD5 | 0.42 | SR-HSE | 0.146 |
| SR-MMP | 0.103 | SR-p53 | 0.166 |
Similar covalent drugs
No similar covalent drugs found for this compound.