Compound information
- Natural Products
- ZC999783
- Molecular Formula
- C19H28N2O5
- Molecular Weight
- 364.199821996 g/mol
- Structure
-
- IUPAC Name
- methyl (2S)-2-[[(2S)-2-(benzyloxycarbonylamino)pentanoyl]amino]-3-methyl-butanoate
- InChI
- InChI=1S/C19H28N2O5/c1-5-9-15(17(22)21-16(13(2)3)18(23)25-4)20-19(24)26-12-14-10-7-6-8-11-14/h6-8,10-11,13,15-16H,5,9,12H2,1-4H3,(H,20,24)(H,21,22)/t15-,16-/m0/s1
- InChI Key
- JMNIKUFQTRIBAQ-HOTGVXAUSA-N
- SMILES
- CCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
- Source
- ZINC000004763858
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 9 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 93.73 Å2 | LogP | 3.051 |
| LogS | -3.878 | LogD | 3.183 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.087 | Pgp substrate | 0.009 |
| HIA | 0.957 | F20 % | 0.993 |
| F30 % | 0.908 | Caco-2 | -4.616 |
| MDCK | -4.666 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 90.783 |
| VD | 0.993 | Fu | 1.735 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.698 |
| CYP2A6 substrate | 0.516 | CYP2B6 substrate | 0.665 |
| CYP2C19 inhibitor | 0.528 | CYP2C19 substrate | 0.964 |
| CYP2C8 substrate | 0.85 | CYP2C9 inhibitor | 0.424 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.746 | CYP2E1 substrate | 0.283 |
| CYP3A4 inhibitor | 0.064 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.8 | CL | 5.334 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.892 |
| Mutagenicity | 0.181 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.116 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.028 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.427 | IGC50 | 3.213 |
| LC50FM | 3.865 | LC50DM | 5.02 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.106 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.003 | NR-Aromatase | 0.109 |
| NR-ER | 0.221 | NR-ER-LBD | 0.393 |
| NR-PPAR-gamma | 0.241 | SR-ARE | 0.07 |
| SR-ATAD5 | 0.397 | SR-HSE | 0.216 |
| SR-MMP | 0.079 | SR-p53 | 0.04 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.