Compound information
- Natural Products
- ZC33506
- Molecular Formula
- C14H19N3O5
- Molecular Weight
- 309.132470708 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1R)-2-[[(1R)-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamate
- InChI
- InChI=1S/C14H19N3O5/c1-9(13(20)17-11(7-18)12(15)19)16-14(21)22-8-10-5-3-2-4-6-10/h2-6,9,11,18H,7-8H2,1H3,(H2,15,19)(H,16,21)(H,17,20)/t9-,11-/m1/s1
- InChI Key
- FGEFRNRUJYXIDD-MWLCHTKSSA-N
- SMILES
- C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C(N)=O
- Source
- ZINC000001575984
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 130.75 Å2 | LogP | -0.032 |
| LogS | -1.811 | LogD | 0.515 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.307 |
| HIA | 0.963 | F20 % | 0.984 |
| F30 % | 0.482 | Caco-2 | -5.639 |
| MDCK | -5.409 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.232 | PPB | 45.188 |
| VD | 0.469 | Fu | 0.228 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.635 |
| CYP2A6 substrate | 0.314 | CYP2B6 substrate | 0.432 |
| CYP2C19 inhibitor | 0.118 | CYP2C19 substrate | 0.695 |
| CYP2C8 substrate | 0.551 | CYP2C9 inhibitor | 0.072 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.272 | CYP2E1 substrate | 0.584 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.512 | CL | 4.288 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.066 |
| Mutagenicity | 0.094 | Rat Oral Acute Toxicity | 0.063 |
| FDAMDD | 0.022 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.027 | Respiratory Toxicity | 0.01 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.846 | IGC50 | 1.634 |
| LC50FM | 2.29 | LC50DM | 3.454 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.262 | NR-AR-LBD | 0.39 |
| NR-AhR | 0.003 | NR-Aromatase | 0.023 |
| NR-ER | 0.383 | NR-ER-LBD | 0.322 |
| NR-PPAR-gamma | 0.247 | SR-ARE | 0.16 |
| SR-ATAD5 | 0.307 | SR-HSE | 0.04 |
| SR-MMP | 0.008 | SR-p53 | 0.026 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.