Compound information
- Natural Products
- ZC2463761
- Molecular Formula
- C26H41N3O5
- Molecular Weight
- 475.304621412 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-1-[[(1R)-1-[[(1R)-1-formylpentyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate
- InChI
- InChI=1S/C26H41N3O5/c1-6-7-13-21(16-30)27-24(31)22(14-18(2)3)28-25(32)23(15-19(4)5)29-26(33)34-17-20-11-9-8-10-12-20/h8-12,16,18-19,21-23H,6-7,13-15,17H2,1-5H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23+/m1/s1
- InChI Key
- RNPDUXVFGTULLP-ZLNRFVROSA-N
- SMILES
- CCCC[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
- Source
- ZINC000109565751
Warheads
- Carbamate
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 34 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 15 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 113.6 Å2 | LogP | 4.686 |
| LogS | -4.359 | LogD | 4.816 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.144 |
| HIA | 0.959 | F20 % | 0.992 |
| F30 % | 0.883 | Caco-2 | -4.778 |
| MDCK | -4.859 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.73 | PPB | 71.509 |
| VD | 0.514 | Fu | 1.435 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.632 |
| CYP2A6 substrate | 0.278 | CYP2B6 substrate | 0.398 |
| CYP2C19 inhibitor | 0.756 | CYP2C19 substrate | 0.838 |
| CYP2C8 substrate | 0.678 | CYP2C9 inhibitor | 0.228 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.506 | CYP2E1 substrate | 0.293 |
| CYP3A4 inhibitor | 0.925 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.84 | CL | 6.468 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.05 | Rat Oral Acute Toxicity | 0.685 |
| FDAMDD | 0.264 | Skin Sensitization | 0.901 |
| Carcinogenicity | 0.03 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.015 | Respiratory Toxicity | 0.022 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -1.317 | IGC50 | 3.772 |
| LC50FM | 4.328 | LC50DM | 5.044 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.184 | NR-AR-LBD | 0.37 |
| NR-AhR | 0.006 | NR-Aromatase | 0.037 |
| NR-ER | 0.384 | NR-ER-LBD | 0.334 |
| NR-PPAR-gamma | 0.416 | SR-ARE | 0.637 |
| SR-ATAD5 | 0.274 | SR-HSE | 0.086 |
| SR-MMP | 0.149 | SR-p53 | 0.053 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.