Compound information
- Natural Products
- ZC1562037
- Molecular Formula
- C22H35N3O4
- Molecular Weight
- 405.2627566 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-1-[[(1S)-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-OALUTQOASA-N
- SMILES
- CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
- Source
- ZINC001875255062
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 | 3.309 |
| LogS | -4.21 | LogD | 4.088 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.905 | Pgp substrate | 0.447 |
| HIA | 0.655 | F20 % | 0.991 |
| F30 % | 0.83 | Caco-2 | -4.577 |
| MDCK | -4.704 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.025 | PPB | 80.822 |
| VD | 1.153 | Fu | 1.227 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.706 |
| CYP2A6 substrate | 0.529 | CYP2B6 substrate | 0.639 |
| CYP2C19 inhibitor | 0.69 | CYP2C19 substrate | 0.964 |
| CYP2C8 substrate | 0.806 | CYP2C9 inhibitor | 0.295 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.037 |
| CYP2D6 substrate | 0.761 | CYP2E1 substrate | 0.218 |
| CYP3A4 inhibitor | 0.297 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.785 | CL | 7.356 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.926 |
| Mutagenicity | 0.591 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.135 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.038 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.019 | Respiratory Toxicity | 0.006 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.228 | IGC50 | 3.345 |
| LC50FM | 3.75 | LC50DM | 4.132 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.119 | NR-AR-LBD | 0.246 |
| NR-AhR | 0.005 | NR-Aromatase | 0.078 |
| NR-ER | 0.261 | NR-ER-LBD | 0.331 |
| NR-PPAR-gamma | 0.304 | SR-ARE | 0.268 |
| SR-ATAD5 | 0.331 | SR-HSE | 0.151 |
| SR-MMP | 0.08 | SR-p53 | 0.022 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.