Compound information
- Natural Products
- ZC2803845
- Molecular Formula
- C29H32N2O6
- Molecular Weight
- 504.226036744 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-[[(2R)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-3-(4-benzyloxyphenyl)propanoic acid
- InChI
- InChI=1S/C29H32N2O6/c1-20(2)26(31-29(35)37-19-23-11-7-4-8-12-23)27(32)30-25(28(33)34)17-21-13-15-24(16-14-21)36-18-22-9-5-3-6-10-22/h3-16,20,25-26H,17-19H2,1-2H3,(H,30,32)(H,31,35)(H,33,34)/t25-,26+/m0/s1
- InChI Key
- MWEMQEDUTYQWID-IZZNHLLZSA-N
- SMILES
- CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
- Source
- ZINC000014922615
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 37 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 12 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 113.96 Å2 | LogP | 4.245 |
| LogS | -5.716 | LogD | 4.059 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.001 | Pgp substrate | 0.086 |
| HIA | 0.953 | F20 % | 0.991 |
| F30 % | 0.49 | Caco-2 | -5.926 |
| MDCK | -4.93 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.041 | PPB | 95.432 |
| VD | 0.372 | Fu | 2.167 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.707 |
| CYP2A6 substrate | 0.342 | CYP2B6 substrate | 0.42 |
| CYP2C19 inhibitor | 0.569 | CYP2C19 substrate | 0.834 |
| CYP2C8 substrate | 0.862 | CYP2C9 inhibitor | 0.136 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.074 |
| CYP2D6 substrate | 0.613 | CYP2E1 substrate | 0.321 |
| CYP3A4 inhibitor | 0.095 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.683 | CL | 1.862 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.102 | Rat Oral Acute Toxicity | 0.563 |
| FDAMDD | 0.175 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.001 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.367 | IGC50 | 3.904 |
| LC50FM | 4.205 | LC50DM | 5.043 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.341 | NR-AR-LBD | 0.299 |
| NR-AhR | 0.013 | NR-Aromatase | 0.073 |
| NR-ER | 0.382 | NR-ER-LBD | 0.386 |
| NR-PPAR-gamma | 0.626 | SR-ARE | 0.226 |
| SR-ATAD5 | 0.322 | SR-HSE | 0.129 |
| SR-MMP | 0.073 | SR-p53 | 0.043 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.