Compound information
- Natural Products
- ZC2964756
- Molecular Formula
- C27H36N2O5
- Molecular Weight
- 468.262422252 g/mol
- Structure
-
- IUPAC Name
- benzyl (2R)-2-[[(2R)-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]-4-methyl-pentanoate
- InChI
- InChI=1S/C27H36N2O5/c1-19(2)15-23(29-27(32)34-18-22-13-9-6-10-14-22)25(30)28-24(16-20(3)4)26(31)33-17-21-11-7-5-8-12-21/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,28,30)(H,29,32)/t23-,24-/m1/s1
- InChI Key
- NCBVQYPYFQXYAQ-DNQXCXABSA-N
- SMILES
- CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)OCc1ccccc1
- Source
- ZINC000019892137
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 34 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 12 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 93.73 Å2 | LogP | 5.455 |
| LogS | -5.588 | LogD | 5.126 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.985 | Pgp substrate | 0.011 |
| HIA | 0.966 | F20 % | 0.988 |
| F30 % | 0.026 | Caco-2 | -4.904 |
| MDCK | -4.63 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.034 | PPB | 81.418 |
| VD | 0.425 | Fu | 1.825 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.409 | CYP1A2 substrate | 0.702 |
| CYP2A6 substrate | 0.342 | CYP2B6 substrate | 0.523 |
| CYP2C19 inhibitor | 0.969 | CYP2C19 substrate | 0.686 |
| CYP2C8 substrate | 0.819 | CYP2C9 inhibitor | 0.862 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.39 | CYP2E1 substrate | 0.263 |
| CYP3A4 inhibitor | 0.886 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.696 | CL | 5.363 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.045 | Hepatotoxicity | 0.984 |
| Mutagenicity | 0.529 | Rat Oral Acute Toxicity | 0.409 |
| FDAMDD | 0.122 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.005 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.579 | IGC50 | 4.5 |
| LC50FM | 4.698 | LC50DM | 5.204 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.291 | NR-AR-LBD | 0.235 |
| NR-AhR | 0.005 | NR-Aromatase | 0.052 |
| NR-ER | 0.269 | NR-ER-LBD | 0.42 |
| NR-PPAR-gamma | 0.24 | SR-ARE | 0.376 |
| SR-ATAD5 | 0.314 | SR-HSE | 0.132 |
| SR-MMP | 0.12 | SR-p53 | 0.059 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.