Compound information
- Natural Products
- ZC1016007
- Molecular Formula
- C19H28N2O5
- Molecular Weight
- 364.199821996 g/mol
- Structure
-
- IUPAC Name
- methyl (2S)-2-[[(2R)-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+/m1/s1
- InChI Key
- JMNIKUFQTRIBAQ-CVEARBPZSA-N
- SMILES
- CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
- Source
- ZINC000004763859
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 | 3.04 |
| LogS | -3.939 | LogD | 3.259 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.285 | Pgp substrate | 0.026 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.86 | Caco-2 | -4.72 |
| MDCK | -4.855 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.647 | PPB | 80.022 |
| VD | 0.671 | Fu | 1.419 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.719 |
| CYP2A6 substrate | 0.462 | CYP2B6 substrate | 0.601 |
| CYP2C19 inhibitor | 0.92 | CYP2C19 substrate | 0.943 |
| CYP2C8 substrate | 0.756 | CYP2C9 inhibitor | 0.218 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.546 | CYP2E1 substrate | 0.4 |
| CYP3A4 inhibitor | 0.444 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.793 | CL | 5.149 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.088 | Hepatotoxicity | 0.785 |
| Mutagenicity | 0.173 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.074 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.453 | IGC50 | 3.147 |
| LC50FM | 3.923 | LC50DM | 4.969 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.135 | NR-AR-LBD | 0.251 |
| NR-AhR | 0.003 | NR-Aromatase | 0.038 |
| NR-ER | 0.244 | NR-ER-LBD | 0.382 |
| NR-PPAR-gamma | 0.209 | SR-ARE | 0.083 |
| SR-ATAD5 | 0.305 | SR-HSE | 0.1 |
| SR-MMP | 0.018 | SR-p53 | 0.022 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.