Compound information
- Natural Products
- ZC1563573
- Molecular Formula
- C22H35N3O4
- Molecular Weight
- 405.2627566 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1R)-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-/m1/s1
- InChI Key
- XGKFZQMEXMDXHF-RTBURBONSA-N
- SMILES
- CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N(C)C
- Source
- ZINC001875255064
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 | -4.342 | LogD | 4.184 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.983 | Pgp substrate | 0.044 |
| HIA | 0.958 | F20 % | 0.989 |
| F30 % | 0.23 | Caco-2 | -4.781 |
| MDCK | -4.678 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.248 | PPB | 30.796 |
| VD | 0.845 | Fu | 1.143 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.547 |
| CYP2A6 substrate | 0.341 | CYP2B6 substrate | 0.435 |
| CYP2C19 inhibitor | 0.756 | CYP2C19 substrate | 0.659 |
| CYP2C8 substrate | 0.706 | CYP2C9 inhibitor | 0.447 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.057 |
| CYP2D6 substrate | 0.482 | CYP2E1 substrate | 0.405 |
| CYP3A4 inhibitor | 0.943 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.767 | CL | 6.973 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.825 |
| Mutagenicity | 0.487 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.046 | Skin Sensitization | 0.094 |
| Carcinogenicity | 0.06 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.03 | Respiratory Toxicity | 0.007 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -1.392 | IGC50 | 2.907 |
| LC50FM | 3.951 | LC50DM | 3.717 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.221 | NR-AR-LBD | 0.275 |
| NR-AhR | 0.005 | NR-Aromatase | 0.039 |
| NR-ER | 0.273 | NR-ER-LBD | 0.331 |
| NR-PPAR-gamma | 0.228 | SR-ARE | 0.358 |
| SR-ATAD5 | 0.284 | SR-HSE | 0.075 |
| SR-MMP | 0.01 | SR-p53 | 0.042 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.