Compound information
- Natural Products
- ZC240731
- Molecular Formula
- C21H28BN3O5
- Molecular Weight
- 413.212201396 g/mol
- Structure
-
- IUPAC Name
- [(1R)-1-[[(2R,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methyl-butyl]boronic acid
- InChI
- InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19-/m1/s1
- InChI Key
- SJFBTAPEPRWNKH-MDASCCDHSA-N
- SMILES
- CC(C)C[C@H](NC(=O)[C@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O
- Source
- ZINC000198037164
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 9 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 5 |
| Topological Polar Surface Area | 131.78 Å2 | LogP | 2.374 |
| LogS | -4.279 | LogD | 3.34 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.005 | Pgp substrate | 0.552 |
| HIA | 0.813 | F20 % | 0.871 |
| F30 % | 0.0 | Caco-2 | -5.411 |
| MDCK | -5.823 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 89.141 |
| VD | 1.637 | Fu | 1.933 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.127 | CYP1A2 substrate | 0.66 |
| CYP2A6 substrate | 0.592 | CYP2B6 substrate | 0.58 |
| CYP2C19 inhibitor | 0.419 | CYP2C19 substrate | 0.783 |
| CYP2C8 substrate | 0.715 | CYP2C9 inhibitor | 0.286 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.944 | CYP2E1 substrate | 0.294 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.414 | CL | 6.554 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.922 |
| Mutagenicity | 0.04 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.015 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.42 | Respiratory Toxicity | 0.007 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.431 | IGC50 | 3.108 |
| LC50FM | 2.962 | LC50DM | 2.332 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.472 | NR-AR-LBD | 0.646 |
| NR-AhR | 0.006 | NR-Aromatase | 0.966 |
| NR-ER | 0.47 | NR-ER-LBD | 0.567 |
| NR-PPAR-gamma | 0.899 | SR-ARE | 0.796 |
| SR-ATAD5 | 0.916 | SR-HSE | 0.962 |
| SR-MMP | 0.559 | SR-p53 | 0.977 |
Similar covalent drugs
No similar covalent drugs found for this compound.