Compound information
- Natural Products
- ZC1601556
- Molecular Formula
- C25H32N4O5
- Molecular Weight
- 468.237270124 g/mol
- Structure
-
- IUPAC Name
- 4-[[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C25H32N4O5/c1-17(30)26-22(16-18-8-10-20(33-2)11-9-18)24(31)27-19-12-14-29(15-13-19)25(32)28-21-6-4-5-7-23(21)34-3/h4-11,19,22H,12-16H2,1-3H3,(H,26,30)(H,27,31)(H,28,32)/t22-/m0/s1
- InChI Key
- IUHPLJCHYDLJIN-QFIPXVFZSA-N
- SMILES
- COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3OC)CC2)cc1
- Source
- ZINC000013085173
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 34 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 109.0 Å2 | LogP | 1.981 |
| LogS | -3.388 | LogD | 2.153 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.141 | Pgp substrate | 0.972 |
| HIA | 0.197 | F20 % | 0.923 |
| F30 % | 0.055 | Caco-2 | -5.126 |
| MDCK | -5.243 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.039 | PPB | 87.178 |
| VD | 0.355 | Fu | 1.085 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.587 |
| CYP2A6 substrate | 0.492 | CYP2B6 substrate | 0.527 |
| CYP2C19 inhibitor | 0.14 | CYP2C19 substrate | 0.873 |
| CYP2C8 substrate | 0.84 | CYP2C9 inhibitor | 0.03 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.925 | CYP2E1 substrate | 0.375 |
| CYP3A4 inhibitor | 0.641 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.51 | CL | 5.545 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.382 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.452 |
| FDAMDD | 0.53 | Skin Sensitization | 0.611 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.021 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.573 | IGC50 | 2.73 |
| LC50FM | -9.658 | LC50DM | -0.759 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.293 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.176 | NR-Aromatase | 0.034 |
| NR-ER | 0.396 | NR-ER-LBD | 0.333 |
| NR-PPAR-gamma | 0.341 | SR-ARE | 0.643 |
| SR-ATAD5 | 0.498 | SR-HSE | 0.119 |
| SR-MMP | 0.042 | SR-p53 | 0.13 |
Similar covalent drugs
No similar covalent drugs found for this compound.