Compound information
- Natural Products
- ZC535915
- Molecular Formula
- C14H19BCl2N2O4
- Molecular Weight
- 360.081492848 g/mol
- Structure
-
- IUPAC Name
- [(1S)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]boronic acid
- InChI
- InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1
- InChI Key
- MXAYKZJJDUDWDS-GFCCVEGCSA-N
- SMILES
- CC(C)C[C@@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
- Source
- ZINC000213277480
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 1 |
| Heteroatom Count | 9 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 98.66 Å2 | LogP | 2.111 |
| LogS | -3.756 | LogD | 2.809 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.945 |
| HIA | 0.034 | F20 % | 0.984 |
| F30 % | 0.001 | Caco-2 | -5.138 |
| MDCK | -5.527 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.941 | PPB | 97.772 |
| VD | 1.029 | Fu | 1.073 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.18 | CYP1A2 substrate | 0.585 |
| CYP2A6 substrate | 0.639 | CYP2B6 substrate | 0.652 |
| CYP2C19 inhibitor | 0.397 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.76 | CYP2C9 inhibitor | 0.396 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.831 | CYP2E1 substrate | 0.165 |
| CYP3A4 inhibitor | 0.323 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.664 | CL | 7.667 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.034 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.024 | Skin Sensitization | 0.009 |
| Carcinogenicity | 0.05 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.139 | Respiratory Toxicity | 0.009 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.399 | IGC50 | 3.271 |
| LC50FM | 4.221 | LC50DM | 3.415 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.276 | NR-AR-LBD | 0.935 |
| NR-AhR | 0.005 | NR-Aromatase | 0.939 |
| NR-ER | 0.318 | NR-ER-LBD | 0.697 |
| NR-PPAR-gamma | 0.91 | SR-ARE | 0.91 |
| SR-ATAD5 | 0.936 | SR-HSE | 0.992 |
| SR-MMP | 0.017 | SR-p53 | 0.996 |
Similar covalent drugs
No similar covalent drugs found for this compound.