Compound information
- Natural Products
- ZC1042062
- Molecular Formula
- C23H28N4O6
- Molecular Weight
- 456.200884616 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-4-amino-1-[[[2-(4-ethylphenoxy)acetyl]amino]carbamoyl]-4-oxo-butyl]carbamate
- InChI
- InChI=1S/C23H28N4O6/c1-2-16-8-10-18(11-9-16)32-15-21(29)26-27-22(30)19(12-13-20(24)28)25-23(31)33-14-17-6-4-3-5-7-17/h3-11,19H,2,12-15H2,1H3,(H2,24,28)(H,25,31)(H,26,29)(H,27,30)/t19-/m0/s1
- InChI Key
- MAKBRNZKAXIXOK-IBGZPJMESA-N
- SMILES
- CCc1ccc(OCC(=O)NNC(=O)[C@H](CCC(N)=O)NC(=O)OCc2ccccc2)cc1
- Source
- ZINC000048341132
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 33 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 11 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 148.85 Å2 | LogP | 1.299 |
| LogS | -3.358 | LogD | 2.233 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.033 |
| HIA | 0.946 | F20 % | 0.986 |
| F30 % | 0.297 | Caco-2 | -5.373 |
| MDCK | -5.318 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.955 | PPB | 90.847 |
| VD | 0.358 | Fu | 1.37 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.569 |
| CYP2A6 substrate | 0.464 | CYP2B6 substrate | 0.556 |
| CYP2C19 inhibitor | 0.202 | CYP2C19 substrate | 0.788 |
| CYP2C8 substrate | 0.819 | CYP2C9 inhibitor | 0.137 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.667 | CYP2E1 substrate | 0.252 |
| CYP3A4 inhibitor | 0.056 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.366 | CL | 8.878 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.048 | Hepatotoxicity | 0.763 |
| Mutagenicity | 0.827 | Rat Oral Acute Toxicity | 0.132 |
| FDAMDD | 0.236 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.042 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -1.163 | IGC50 | 3.171 |
| LC50FM | 3.021 | LC50DM | 4.716 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.137 | NR-AR-LBD | 0.251 |
| NR-AhR | 0.061 | NR-Aromatase | 0.032 |
| NR-ER | 0.574 | NR-ER-LBD | 0.277 |
| NR-PPAR-gamma | 0.413 | SR-ARE | 0.139 |
| SR-ATAD5 | 0.61 | SR-HSE | 0.297 |
| SR-MMP | 0.11 | SR-p53 | 0.178 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.