Compound information
- Natural Products
- ZC1563057
- Molecular Formula
- C22H35N3O4
- Molecular Weight
- 405.2627566 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-1-[[(1R)-1-(dimethylcarbamoyl)-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate
- InChI
- InChI=1S/C22H35N3O4/c1-15(2)12-18(24-22(28)29-14-17-10-8-7-9-11-17)20(26)23-19(13-16(3)4)21(27)25(5)6/h7-11,15-16,18-19H,12-14H2,1-6H3,(H,23,26)(H,24,28)/t18-,19+/m0/s1
- InChI Key
- XGKFZQMEXMDXHF-RBUKOAKNSA-N
- SMILES
- CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N(C)C
- Source
- ZINC001875255063
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 10 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 87.74 Å2 | LogP | 3.519 |
| LogS | -4.233 | LogD | 4.062 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.959 | Pgp substrate | 0.084 |
| HIA | 0.771 | F20 % | 0.989 |
| F30 % | 0.426 | Caco-2 | -4.67 |
| MDCK | -4.641 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.594 | PPB | 66.151 |
| VD | 0.89 | Fu | 1.129 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.641 |
| CYP2A6 substrate | 0.455 | CYP2B6 substrate | 0.541 |
| CYP2C19 inhibitor | 0.702 | CYP2C19 substrate | 0.922 |
| CYP2C8 substrate | 0.759 | CYP2C9 inhibitor | 0.382 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.045 |
| CYP2D6 substrate | 0.705 | CYP2E1 substrate | 0.27 |
| CYP3A4 inhibitor | 0.601 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.814 | CL | 7.46 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.85 |
| Mutagenicity | 0.435 | Rat Oral Acute Toxicity | 0.022 |
| FDAMDD | 0.055 | Skin Sensitization | 0.02 |
| Carcinogenicity | 0.065 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.029 | Respiratory Toxicity | 0.006 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.991 | IGC50 | 3.1 |
| LC50FM | 3.825 | LC50DM | 3.798 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.168 | NR-AR-LBD | 0.269 |
| NR-AhR | 0.005 | NR-Aromatase | 0.043 |
| NR-ER | 0.263 | NR-ER-LBD | 0.337 |
| NR-PPAR-gamma | 0.26 | SR-ARE | 0.33 |
| SR-ATAD5 | 0.3 | SR-HSE | 0.14 |
| SR-MMP | 0.023 | SR-p53 | 0.024 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.