Compound information
- Natural Products
- ZC2474998
- Molecular Formula
- C29H39BN4O4
- Molecular Weight
- 518.306436128 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-1-benzyl-2-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxo-ethyl]pyrazine-2-carboxamide
- InChI
- InChI=1S/C29H39BN4O4/c1-18(2)13-25(30-37-24-16-20-15-23(28(20,3)4)29(24,5)38-30)34-26(35)21(14-19-9-7-6-8-10-19)33-27(36)22-17-31-11-12-32-22/h6-12,17-18,20-21,23-25H,13-16H2,1-5H3,(H,33,36)(H,34,35)/t20-,21+,23+,24-,25+,29+/m1/s1
- InChI Key
- HZCSTPSWJFWZHP-ZRJCOOSSSA-N
- SMILES
- CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1
- Source
- ZINC000252585358
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 38 | Ring Count | 6 |
| Heteroatom Count | 9 | Rotatable Bond Count | 9 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 102.44 Å2 | LogP | 5.208 |
| LogS | -4.824 | LogD | 4.588 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.486 |
| HIA | 0.966 | F20 % | 0.899 |
| F30 % | 0.326 | Caco-2 | -5.222 |
| MDCK | -5.062 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.05 | PPB | 88.174 |
| VD | 1.889 | Fu | 1.749 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.481 |
| CYP2A6 substrate | 0.548 | CYP2B6 substrate | 0.673 |
| CYP2C19 inhibitor | 0.565 | CYP2C19 substrate | 0.945 |
| CYP2C8 substrate | 0.759 | CYP2C9 inhibitor | 0.019 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.069 |
| CYP2D6 substrate | 0.565 | CYP2E1 substrate | 0.385 |
| CYP3A4 inhibitor | 0.788 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.085 | CL | 12.364 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.05 | Hepatotoxicity | 0.823 |
| Mutagenicity | 0.067 | Rat Oral Acute Toxicity | 0.849 |
| FDAMDD | 0.572 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.131 |
| Eye Irritation | 0.933 | Respiratory Toxicity | 0.891 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.48 | IGC50 | 3.859 |
| LC50FM | 5.362 | LC50DM | 4.161 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.279 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.014 | NR-Aromatase | 0.925 |
| NR-ER | 0.235 | NR-ER-LBD | 0.461 |
| NR-PPAR-gamma | 0.448 | SR-ARE | 0.691 |
| SR-ATAD5 | 0.636 | SR-HSE | 0.823 |
| SR-MMP | 0.714 | SR-p53 | 0.586 |