Compound information
- Natural Products
- ZC1320883
- Molecular Formula
- C25H32N4O4
- Molecular Weight
- 452.242355504 g/mol
- Structure
-
- IUPAC Name
- 4-[[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-N-benzyl-piperidine-1-carboxamide
- InChI
- InChI=1S/C25H32N4O4/c1-18(30)27-23(16-19-8-10-22(33-2)11-9-19)24(31)28-21-12-14-29(15-13-21)25(32)26-17-20-6-4-3-5-7-20/h3-11,21,23H,12-17H2,1-2H3,(H,26,32)(H,27,30)(H,28,31)/t23-/m0/s1
- InChI Key
- KAQOGFAFCGCRPX-QHCPKHFHSA-N
- SMILES
- COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1
- Source
- ZINC000004355450
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 | 1.765 |
| LogS | -3.73 | LogD | 1.682 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.057 | Pgp substrate | 0.987 |
| HIA | 0.533 | F20 % | 0.395 |
| F30 % | 0.0 | Caco-2 | -5.073 |
| MDCK | -5.309 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 93.052 |
| VD | 0.907 | Fu | 0.961 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.614 |
| CYP2A6 substrate | 0.368 | CYP2B6 substrate | 0.507 |
| CYP2C19 inhibitor | 0.32 | CYP2C19 substrate | 0.816 |
| CYP2C8 substrate | 0.761 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.914 | CYP2E1 substrate | 0.397 |
| CYP3A4 inhibitor | 0.508 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.415 | CL | 3.438 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.221 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.339 |
| FDAMDD | 0.581 | Skin Sensitization | 0.15 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.017 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.442 | IGC50 | 3.441 |
| LC50FM | -9.436 | LC50DM | -3.8 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.228 | NR-AR-LBD | 0.24 |
| NR-AhR | 0.008 | NR-Aromatase | 0.025 |
| NR-ER | 0.27 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.278 | SR-ARE | 0.343 |
| SR-ATAD5 | 0.356 | SR-HSE | 0.155 |
| SR-MMP | 0.02 | SR-p53 | 0.033 |
Similar covalent drugs
No similar covalent drugs found for this compound.