Compound information
- Natural Products
- ZC1043407
- Molecular Formula
- C20H23BCl2N2O9
- Molecular Weight
- 516.087366076 g/mol
- Structure
-
- IUPAC Name
- 2-[4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
- InChI
- InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-19(32)20(34-21,7-16(27)28)8-17(29)30)25-15(26)9-24-18(31)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,31)(H,25,26)(H,27,28)(H,29,30)/t14-/m0/s1
- InChI Key
- MBOMYENWWXQSNW-AWEZNQCLSA-N
- SMILES
- CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1
- Source
- ZINC000200299610
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 34 | Ring Count | 2 |
| Heteroatom Count | 14 | Rotatable Bond Count | 11 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 168.33 Å2 | LogP | 1.833 |
| LogS | -3.065 | LogD | 0.284 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.001 | Pgp substrate | 0.597 |
| HIA | 0.0 | F20 % | 0.326 |
| F30 % | 0.001 | Caco-2 | -6.255 |
| MDCK | -5.947 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.265 | PPB | 97.651 |
| VD | 0.355 | Fu | 1.397 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.374 |
| CYP2A6 substrate | 0.252 | CYP2B6 substrate | 0.44 |
| CYP2C19 inhibitor | 0.107 | CYP2C19 substrate | 0.38 |
| CYP2C8 substrate | 0.265 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.016 | CYP2D6 inhibitor | 0.293 |
| CYP2D6 substrate | 0.095 | CYP2E1 substrate | 0.328 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.56 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.943 | CL | 2.674 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.72 | Hepatotoxicity | 0.72 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.009 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.035 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.437 | Respiratory Toxicity | 0.133 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.707 | IGC50 | 2.059 |
| LC50FM | 3.335 | LC50DM | 4.86 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.449 | NR-AR-LBD | 0.484 |
| NR-AhR | 0.013 | NR-Aromatase | 0.044 |
| NR-ER | 0.302 | NR-ER-LBD | 0.499 |
| NR-PPAR-gamma | 0.85 | SR-ARE | 0.856 |
| SR-ATAD5 | 0.721 | SR-HSE | 0.74 |
| SR-MMP | 0.03 | SR-p53 | 0.934 |
Similar covalent drugs
No similar covalent drugs found for this compound.