Compound information
- Natural Products
- ZC1600751
- Molecular Formula
- C25H32N4O4
- Molecular Weight
- 452.242355504 g/mol
- Structure
-
- IUPAC Name
- 4-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-N-(4-ethoxyphenyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C25H32N4O4/c1-3-33-22-11-9-20(10-12-22)28-25(32)29-15-13-21(14-16-29)27-24(31)23(26-18(2)30)17-19-7-5-4-6-8-19/h4-12,21,23H,3,13-17H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t23-/m0/s1
- InChI Key
- KILXXCKFFJYGJB-QHCPKHFHSA-N
- SMILES
- CCOc1ccc(NC(=O)N2CCC(NC(=O)[C@H](Cc3ccccc3)NC(C)=O)CC2)cc1
- Source
- ZINC000013084882
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 33 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 99.77 Å2 | LogP | 2.509 |
| LogS | -4.069 | LogD | 2.593 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.974 | Pgp substrate | 0.956 |
| HIA | 0.591 | F20 % | 0.965 |
| F30 % | 0.02 | Caco-2 | -5.242 |
| MDCK | -5.123 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.013 | PPB | 88.232 |
| VD | 0.748 | Fu | 0.935 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.615 |
| CYP2A6 substrate | 0.597 | CYP2B6 substrate | 0.539 |
| CYP2C19 inhibitor | 0.412 | CYP2C19 substrate | 0.902 |
| CYP2C8 substrate | 0.801 | CYP2C9 inhibitor | 0.039 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.905 | CYP2E1 substrate | 0.402 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.424 | CL | 2.945 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.038 | Hepatotoxicity | 0.498 |
| Mutagenicity | 0.142 | Rat Oral Acute Toxicity | 0.315 |
| FDAMDD | 0.596 | Skin Sensitization | 0.175 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.023 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.498 | IGC50 | 3.129 |
| LC50FM | -7.859 | LC50DM | 0.01 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.342 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.234 | NR-Aromatase | 0.034 |
| NR-ER | 0.446 | NR-ER-LBD | 0.337 |
| NR-PPAR-gamma | 0.392 | SR-ARE | 0.627 |
| SR-ATAD5 | 0.517 | SR-HSE | 0.168 |
| SR-MMP | 0.193 | SR-p53 | 0.202 |
Similar covalent drugs
No similar covalent drugs found for this compound.