Compound information
- Natural Products
- ZC251468
- Molecular Formula
- C31H40N4O7
- Molecular Weight
- 580.28969962 g/mol
- Structure
-
- IUPAC Name
- (2S)-N-[(1S)-1-benzyl-2-[(2S)-2-methyloxiran-2-yl]-2-oxo-ethyl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholinoacetyl)amino]propanoyl]amino]propanamide
- InChI
- InChI=1S/C31H40N4O7/c1-21(32-27(36)19-35-13-15-41-16-14-35)29(38)34-26(18-23-9-11-24(40-3)12-10-23)30(39)33-25(28(37)31(2)20-42-31)17-22-7-5-4-6-8-22/h4-12,21,25-26H,13-20H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)/t21-,25-,26-,31-/m0/s1
- InChI Key
- WQAVPPWWLLVGFK-FRDWYVIJSA-N
- SMILES
- COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@]2(C)CO2)cc1
- Source
- ZINC000095587486
Warheads
- Epoxide
-
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 42 | Ring Count | 4 |
| Heteroatom Count | 11 | Rotatable Bond Count | 14 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 138.6 Å2 | LogP | 2.287 |
| LogS | -4.221 | LogD | 2.344 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.001 | Pgp substrate | 0.99 |
| HIA | 0.031 | F20 % | 0.443 |
| F30 % | 0.038 | Caco-2 | -6.028 |
| MDCK | -5.145 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 85.823 |
| VD | 0.661 | Fu | 1.235 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.622 |
| CYP2A6 substrate | 0.568 | CYP2B6 substrate | 0.601 |
| CYP2C19 inhibitor | 0.055 | CYP2C19 substrate | 0.993 |
| CYP2C8 substrate | 0.89 | CYP2C9 inhibitor | 0.004 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.957 | CYP2E1 substrate | 0.42 |
| CYP3A4 inhibitor | 0.607 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.766 | CL | 6.902 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.15 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.946 |
| FDAMDD | 0.569 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.015 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.259 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -1.095 | IGC50 | 1.984 |
| LC50FM | -5.767 | LC50DM | -0.378 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.22 | NR-AR-LBD | 0.936 |
| NR-AhR | 0.037 | NR-Aromatase | 0.687 |
| NR-ER | 0.452 | NR-ER-LBD | 0.366 |
| NR-PPAR-gamma | 0.225 | SR-ARE | 0.664 |
| SR-ATAD5 | 0.607 | SR-HSE | 0.198 |
| SR-MMP | 0.011 | SR-p53 | 0.206 |