Compound information
- Natural Products
- NACP72271
- Molecular Formula
- C34H48N4O5
- Molecular Weight
- 592.362470636 g/mol
- Structure
-
- IUPAC Name
- tert-butyl N-[1-[4-[[1-benzyl-2-(4-ethylanilino)-2-oxo-ethyl]carbamoyl]piperidine-1-carbonyl]-3-methyl-butyl]carbamate
- InChI
- InChI=1S/C34H48N4O5/c1-7-24-13-15-27(16-14-24)35-31(40)28(22-25-11-9-8-10-12-25)36-30(39)26-17-19-38(20-18-26)32(41)29(21-23(2)3)37-33(42)43-34(4,5)6/h8-16,23,26,28-29H,7,17-22H2,1-6H3,(H,35,40)(H,36,39)(H,37,42)
- InChI Key
- LCVWOEPVTHFQNI-UHFFFAOYSA-N
- SMILES
- O=C(OC(C)(C)C)NC(C(=O)N1CCC(C(=O)NC(C(=O)NC2=CC=C(C=C2)CC)CC=3C=CC=CC3)CC1)CC(C)C
- CAS
- SuperClass
- Organic acids and derivatives
- Class
- Peptidomimetics
- SubClass
- Hybrid peptides
- Source
- CNP0380993
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 43 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 11 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 116.84 Å2 | LogP | 5.12 |
| LogS | -4.819 | LogD | 4.581 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.998 | Pgp substrate | 0.977 |
| HIA | 0.136 | F20 % | 0.979 |
| F30 % | 0.519 | Caco-2 | -5.726 |
| MDCK | -5.344 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.22 | PPB | 96.432 |
| VD | 0.41 | Fu | 2.75 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.414 |
| CYP2A6 substrate | 0.396 | CYP2B6 substrate | 0.58 |
| CYP2C19 inhibitor | 0.87 | CYP2C19 substrate | 0.634 |
| CYP2C8 substrate | 0.716 | CYP2C9 inhibitor | 0.241 |
| CYP2C9 substrate | 0.123 | CYP2D6 inhibitor | 0.179 |
| CYP2D6 substrate | 0.271 | CYP2E1 substrate | 0.262 |
| CYP3A4 inhibitor | 0.862 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.403 | CL | 3.083 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.075 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.277 | Rat Oral Acute Toxicity | 0.613 |
| FDAMDD | 0.53 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.116 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.005 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.119 | IGC50 | 4.858 |
| LC50FM | -0.622 | LC50DM | 5.013 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.341 | NR-AR-LBD | 0.254 |
| NR-AhR | 0.012 | NR-Aromatase | 0.417 |
| NR-ER | 0.382 | NR-ER-LBD | 0.481 |
| NR-PPAR-gamma | 0.345 | SR-ARE | 0.748 |
| SR-ATAD5 | 0.256 | SR-HSE | 0.252 |
| SR-MMP | 0.874 | SR-p53 | 0.135 |
Similar covalent drugs
No similar covalent drugs found for this compound.