Compound information
- Natural Products
- ZC1588174
- Molecular Formula
- C24H30N4O4
- Molecular Weight
- 438.22670544 g/mol
- Structure
-
- IUPAC Name
- 4-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-N-(3-methoxyphenyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C24H30N4O4/c1-17(29)25-22(15-18-7-4-3-5-8-18)23(30)26-19-11-13-28(14-12-19)24(31)27-20-9-6-10-21(16-20)32-2/h3-10,16,19,22H,11-15H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t22-/m0/s1
- InChI Key
- RBDSWWALLLWBGW-QFIPXVFZSA-N
- SMILES
- COc1cccc(NC(=O)N2CCC(NC(=O)[C@H](Cc3ccccc3)NC(C)=O)CC2)c1
- Source
- ZINC000013084873
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 99.77 Å2 | LogP | 2.042 |
| LogS | -3.552 | LogD | 2.268 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.81 | Pgp substrate | 0.96 |
| HIA | 0.714 | F20 % | 0.968 |
| F30 % | 0.025 | Caco-2 | -5.37 |
| MDCK | -5.242 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.11 | PPB | 91.393 |
| VD | 0.611 | Fu | 1.036 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.661 |
| CYP2A6 substrate | 0.682 | CYP2B6 substrate | 0.636 |
| CYP2C19 inhibitor | 0.706 | CYP2C19 substrate | 0.923 |
| CYP2C8 substrate | 0.73 | CYP2C9 inhibitor | 0.228 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.359 |
| CYP2D6 substrate | 0.957 | CYP2E1 substrate | 0.455 |
| CYP3A4 inhibitor | 0.34 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.565 | CL | 4.072 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.399 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.276 |
| FDAMDD | 0.628 | Skin Sensitization | 0.864 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.021 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.559 | IGC50 | 2.901 |
| LC50FM | -6.964 | LC50DM | 0.322 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.242 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.051 | NR-Aromatase | 0.027 |
| NR-ER | 0.371 | NR-ER-LBD | 0.326 |
| NR-PPAR-gamma | 0.313 | SR-ARE | 0.354 |
| SR-ATAD5 | 0.46 | SR-HSE | 0.16 |
| SR-MMP | 0.058 | SR-p53 | 0.068 |
Similar covalent drugs
No similar covalent drugs found for this compound.