Compound information
- Natural Products
- ZC214511
- Molecular Formula
- C18H26N2O6
- Molecular Weight
- 366.179086552 g/mol
- Structure
-
- IUPAC Name
- methyl (2R)-2-[[(2R)-2-(benzyloxycarbonylamino)-3-hydroxy-propanoyl]amino]-4-methyl-pentanoate
- InChI
- InChI=1S/C18H26N2O6/c1-12(2)9-14(17(23)25-3)19-16(22)15(10-21)20-18(24)26-11-13-7-5-4-6-8-13/h4-8,12,14-15,21H,9-11H2,1-3H3,(H,19,22)(H,20,24)/t14-,15-/m1/s1
- InChI Key
- GDDNLCRRKSFBEC-HUUCEWRRSA-N
- SMILES
- COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1
- Source
- ZINC000005707226
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 9 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 113.96 Å2 | LogP | 2.036 |
| LogS | -3.358 | LogD | 2.375 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.357 | Pgp substrate | 0.011 |
| HIA | 0.966 | F20 % | 0.978 |
| F30 % | 0.007 | Caco-2 | -5.212 |
| MDCK | -4.899 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.087 | PPB | 41.038 |
| VD | 0.515 | Fu | 0.82 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.012 | CYP1A2 substrate | 0.508 |
| CYP2A6 substrate | 0.252 | CYP2B6 substrate | 0.39 |
| CYP2C19 inhibitor | 0.871 | CYP2C19 substrate | 0.486 |
| CYP2C8 substrate | 0.525 | CYP2C9 inhibitor | 0.482 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.273 | CYP2E1 substrate | 0.217 |
| CYP3A4 inhibitor | 0.455 | CYP3A4 substrate | 0.966 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.867 | CL | 5.942 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.361 |
| Mutagenicity | 0.34 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.043 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.783 | IGC50 | 2.216 |
| LC50FM | 3.553 | LC50DM | 4.174 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.202 | NR-AR-LBD | 0.318 |
| NR-AhR | 0.003 | NR-Aromatase | 0.029 |
| NR-ER | 0.295 | NR-ER-LBD | 0.359 |
| NR-PPAR-gamma | 0.207 | SR-ARE | 0.314 |
| SR-ATAD5 | 0.303 | SR-HSE | 0.074 |
| SR-MMP | 0.011 | SR-p53 | 0.039 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.