Compound information
- Natural Products
- ZC2811638
- Molecular Formula
- C28H30N2O7
- Molecular Weight
- 506.2053013 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-(benzyloxycarbonylamino)-5-[bis(4-methoxyphenyl)methylamino]-5-oxo-pentanoic acid
- InChI
- InChI=1S/C28H30N2O7/c1-35-22-12-8-20(9-13-22)26(21-10-14-23(36-2)15-11-21)30-25(31)17-16-24(27(32)33)29-28(34)37-18-19-6-4-3-5-7-19/h3-15,24,26H,16-18H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)/t24-/m0/s1
- InChI Key
- NXGRPCWLXRUYOF-DEOSSOPVSA-N
- SMILES
- COc1ccc(C(NC(=O)CC[C@H](NC(=O)OCc2ccccc2)C(=O)O)c2ccc(OC)cc2)cc1
- Source
- ZINC000012339541
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 37 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 12 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 123.19 Å2 | LogP | 3.418 |
| LogS | -4.471 | LogD | 3.342 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.0 | Pgp substrate | 0.014 |
| HIA | 0.913 | F20 % | 0.003 |
| F30 % | 0.001 | Caco-2 | -5.117 |
| MDCK | -4.652 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.02 | PPB | 99.829 |
| VD | 0.066 | Fu | 2.214 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.742 |
| CYP2A6 substrate | 0.556 | CYP2B6 substrate | 0.462 |
| CYP2C19 inhibitor | 0.75 | CYP2C19 substrate | 0.948 |
| CYP2C8 substrate | 0.927 | CYP2C9 inhibitor | 0.627 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.027 |
| CYP2D6 substrate | 0.938 | CYP2E1 substrate | 0.255 |
| CYP3A4 inhibitor | 0.15 | CYP3A4 substrate | 0.784 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.346 | CL | 2.006 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.143 |
| FDAMDD | 0.402 | Skin Sensitization | 0.032 |
| Carcinogenicity | 0.031 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.302 | IGC50 | 3.173 |
| LC50FM | 0.577 | LC50DM | 3.712 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.276 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.032 | NR-Aromatase | 0.033 |
| NR-ER | 0.465 | NR-ER-LBD | 0.322 |
| NR-PPAR-gamma | 0.742 | SR-ARE | 0.23 |
| SR-ATAD5 | 0.614 | SR-HSE | 0.143 |
| SR-MMP | 0.033 | SR-p53 | 0.107 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.