Compound information
- Natural Products
- ZC254202
- Molecular Formula
- C31H40N4O7
- Molecular Weight
- 580.28969962 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-[[(1S)-1-benzyl-2-[(2R)-2-methyloxiran-2-yl]-2-oxo-ethyl]amino]-3-(4-methoxyphenyl)-N-[(2S)-2-[(2-morpholinoacetyl)amino]propanoyl]propanamide
- InChI
- InChI=1S/C31H40N4O7/c1-21(32-27(36)19-35-13-15-41-16-14-35)29(38)34-30(39)26(18-23-9-11-24(40-3)12-10-23)33-25(28(37)31(2)20-42-31)17-22-7-5-4-6-8-22/h4-12,21,25-26,33H,13-20H2,1-3H3,(H,32,36)(H,34,38,39)/t21-,25-,26-,31+/m0/s1
- InChI Key
- VOQZNBYQFZTIHG-VTNASVEKSA-N
- SMILES
- COc1ccc(C[C@H](N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)C(=O)NC(=O)[C@H](C)NC(=O)CN2CCOCC2)cc1
- Source
- ZINC000642811049
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 | 9 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 138.6 Å2 | LogP | 2.13 |
| LogS | -2.931 | LogD | 2.266 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.001 | Pgp substrate | 0.982 |
| HIA | 0.001 | F20 % | 0.597 |
| F30 % | 0.157 | Caco-2 | -6.312 |
| MDCK | -5.52 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 83.606 |
| VD | 0.602 | Fu | 0.806 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.676 |
| CYP2A6 substrate | 0.692 | CYP2B6 substrate | 0.736 |
| CYP2C19 inhibitor | 0.085 | CYP2C19 substrate | 0.988 |
| CYP2C8 substrate | 0.878 | CYP2C9 inhibitor | 0.002 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.623 |
| CYP3A4 inhibitor | 0.509 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.917 | CL | 6.634 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.615 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.794 |
| FDAMDD | 0.628 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.228 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -1.14 | IGC50 | 2.195 |
| LC50FM | -5.433 | LC50DM | -0.945 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.234 | NR-AR-LBD | 0.929 |
| NR-AhR | 0.049 | NR-Aromatase | 0.098 |
| NR-ER | 0.437 | NR-ER-LBD | 0.401 |
| NR-PPAR-gamma | 0.233 | SR-ARE | 0.577 |
| SR-ATAD5 | 0.731 | SR-HSE | 0.157 |
| SR-MMP | 0.009 | SR-p53 | 0.471 |