Compound information
- Natural Products
- ZC1582597
- Molecular Formula
- C24H30N4O4
- Molecular Weight
- 438.22670544 g/mol
- Structure
-
- IUPAC Name
- 4-[[(2R)-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-/m1/s1
- InChI Key
- RBDSWWALLLWBGW-JOCHJYFZSA-N
- SMILES
- COc1cccc(NC(=O)N2CCC(NC(=O)[C@@H](Cc3ccccc3)NC(C)=O)CC2)c1
- Source
- ZINC000013084870
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 | 2.142 |
| LogS | -3.5 | LogD | 2.257 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.969 | Pgp substrate | 0.955 |
| HIA | 0.85 | F20 % | 0.94 |
| F30 % | 0.04 | Caco-2 | -5.212 |
| MDCK | -5.198 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.164 | PPB | 76.211 |
| VD | 0.601 | Fu | 0.978 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.67 |
| CYP2A6 substrate | 0.585 | CYP2B6 substrate | 0.551 |
| CYP2C19 inhibitor | 0.666 | CYP2C19 substrate | 0.675 |
| CYP2C8 substrate | 0.714 | CYP2C9 inhibitor | 0.27 |
| CYP2C9 substrate | 0.851 | CYP2D6 inhibitor | 0.559 |
| CYP2D6 substrate | 0.85 | CYP2E1 substrate | 0.453 |
| CYP3A4 inhibitor | 0.692 | CYP3A4 substrate | 0.957 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.527 | CL | 3.409 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.22 |
| Mutagenicity | 0.042 | Rat Oral Acute Toxicity | 0.426 |
| FDAMDD | 0.587 | Skin Sensitization | 0.877 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.015 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.935 | IGC50 | 2.938 |
| LC50FM | -6.04 | LC50DM | -1.223 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.282 | NR-AR-LBD | 0.257 |
| NR-AhR | 0.053 | NR-Aromatase | 0.027 |
| NR-ER | 0.364 | NR-ER-LBD | 0.306 |
| NR-PPAR-gamma | 0.254 | SR-ARE | 0.328 |
| SR-ATAD5 | 0.393 | SR-HSE | 0.09 |
| SR-MMP | 0.021 | SR-p53 | 0.085 |
Similar covalent drugs
No similar covalent drugs found for this compound.