Compound information
- Natural Products
- ZC2730443
- Molecular Formula
- C26H34N2O5
- Molecular Weight
- 454.246772188 g/mol
- Structure
-
- IUPAC Name
- tert-butyl (2R)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-3-phenyl-propanoate
- InChI
- InChI=1S/C26H34N2O5/c1-18(2)22(28-25(31)32-17-20-14-10-7-11-15-20)23(29)27-21(24(30)33-26(3,4)5)16-19-12-8-6-9-13-19/h6-15,18,21-22H,16-17H2,1-5H3,(H,27,29)(H,28,31)/t21-,22+/m1/s1
- InChI Key
- IDQWIZMUTKAQMH-YADHBBJMSA-N
- SMILES
- CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OC(C)(C)C
- Source
- ZINC000888104144
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 33 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 9 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 93.73 Å2 | LogP | 4.691 |
| LogS | -5.76 | LogD | 4.094 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.961 | Pgp substrate | 0.009 |
| HIA | 0.961 | F20 % | 0.988 |
| F30 % | 0.872 | Caco-2 | -4.741 |
| MDCK | -4.643 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.275 | PPB | 94.216 |
| VD | 1.015 | Fu | 1.957 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.624 |
| CYP2A6 substrate | 0.274 | CYP2B6 substrate | 0.446 |
| CYP2C19 inhibitor | 0.845 | CYP2C19 substrate | 0.829 |
| CYP2C8 substrate | 0.793 | CYP2C9 inhibitor | 0.488 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.065 |
| CYP2D6 substrate | 0.354 | CYP2E1 substrate | 0.35 |
| CYP3A4 inhibitor | 0.752 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.585 | CL | 5.333 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.338 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.078 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.013 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.267 | IGC50 | 4.341 |
| LC50FM | 4.147 | LC50DM | 5.031 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.247 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.005 | NR-Aromatase | 0.229 |
| NR-ER | 0.281 | NR-ER-LBD | 0.473 |
| NR-PPAR-gamma | 0.229 | SR-ARE | 0.433 |
| SR-ATAD5 | 0.29 | SR-HSE | 0.237 |
| SR-MMP | 0.689 | SR-p53 | 0.042 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.