Compound information
- Natural Products
- ZC1613365
- Molecular Formula
- C26H29N3O8
- Molecular Weight
- 511.195464888 g/mol
- Structure
-
- IUPAC Name
- (2,5-dioxopyrrolidin-1-yl) (2S)-2,6-bis(benzyloxycarbonylamino)hexanoate
- InChI
- InChI=1S/C26H29N3O8/c30-22-14-15-23(31)29(22)37-24(32)21(28-26(34)36-18-20-11-5-2-6-12-20)13-7-8-16-27-25(33)35-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,27,33)(H,28,34)/t21-/m0/s1
- InChI Key
- LHOAUCZIIQFZMI-NRFANRHFSA-N
- SMILES
- O=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1
- Source
- ZINC000071788228
Warheads
- Carbamate
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 37 | Ring Count | 3 |
| Heteroatom Count | 11 | Rotatable Bond Count | 12 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 140.34 Å2 | LogP | 2.473 |
| LogS | -4.577 | LogD | 2.628 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.808 |
| HIA | 0.789 | F20 % | 0.98 |
| F30 % | 0.001 | Caco-2 | -5.617 |
| MDCK | -5.039 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.03 | PPB | 77.31 |
| VD | 0.919 | Fu | 1.012 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.442 | CYP1A2 substrate | 0.487 |
| CYP2A6 substrate | 0.21 | CYP2B6 substrate | 0.483 |
| CYP2C19 inhibitor | 0.716 | CYP2C19 substrate | 0.676 |
| CYP2C8 substrate | 0.661 | CYP2C9 inhibitor | 0.438 |
| CYP2C9 substrate | 0.551 | CYP2D6 inhibitor | 0.078 |
| CYP2D6 substrate | 0.517 | CYP2E1 substrate | 0.251 |
| CYP3A4 inhibitor | 0.369 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.866 | CL | 4.798 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.091 | Hepatotoxicity | 0.645 |
| Mutagenicity | 0.066 | Rat Oral Acute Toxicity | 0.215 |
| FDAMDD | 0.421 | Skin Sensitization | 0.139 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.025 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.098 | IGC50 | 3.472 |
| LC50FM | 3.134 | LC50DM | 6.207 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.377 | NR-AR-LBD | 0.246 |
| NR-AhR | 0.008 | NR-Aromatase | 0.028 |
| NR-ER | 0.549 | NR-ER-LBD | 0.437 |
| NR-PPAR-gamma | 0.466 | SR-ARE | 0.598 |
| SR-ATAD5 | 0.592 | SR-HSE | 0.615 |
| SR-MMP | 0.288 | SR-p53 | 0.741 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.