Compound information
- Natural Products
- NACP89759
- Molecular Formula
- C33H46N4O5
- Molecular Weight
- 578.346820572 g/mol
- Structure
-
- IUPAC Name
- tert-butyl N-[1-[4-[[1-benzyl-2-(4-methylanilino)-2-oxo-ethyl]carbamoyl]piperidine-1-carbonyl]-3-methyl-butyl]carbamate
- InChI
- InChI=1S/C33H46N4O5/c1-22(2)20-28(36-32(41)42-33(4,5)6)31(40)37-18-16-25(17-19-37)29(38)35-27(21-24-10-8-7-9-11-24)30(39)34-26-14-12-23(3)13-15-26/h7-15,22,25,27-28H,16-21H2,1-6H3,(H,34,39)(H,35,38)(H,36,41)
- InChI Key
- NOJZRBHTPMQHAI-UHFFFAOYSA-N
- SMILES
- O=C(OC(C)(C)C)NC(C(=O)N1CCC(C(=O)NC(C(=O)NC2=CC=C(C=C2)C)CC=3C=CC=CC3)CC1)CC(C)C
- CAS
- 1005118-98-8
- SuperClass
- Organic acids and derivatives
- Class
- Peptidomimetics
- SubClass
- Hybrid peptides
- Source
- CNP0379020
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 42 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 10 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 116.84 Å2 | LogP | 4.753 |
| LogS | -4.524 | LogD | 4.539 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.975 |
| HIA | 0.572 | F20 % | 0.98 |
| F30 % | 0.566 | Caco-2 | -5.579 |
| MDCK | -5.188 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.213 | PPB | 94.98 |
| VD | 0.41 | Fu | 2.511 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.426 |
| CYP2A6 substrate | 0.468 | CYP2B6 substrate | 0.565 |
| CYP2C19 inhibitor | 0.891 | CYP2C19 substrate | 0.633 |
| CYP2C8 substrate | 0.757 | CYP2C9 inhibitor | 0.307 |
| CYP2C9 substrate | 0.8 | CYP2D6 inhibitor | 0.2 |
| CYP2D6 substrate | 0.505 | CYP2E1 substrate | 0.341 |
| CYP3A4 inhibitor | 0.948 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.422 | CL | 2.643 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.044 | Hepatotoxicity | 0.909 |
| Mutagenicity | 0.185 | Rat Oral Acute Toxicity | 0.441 |
| FDAMDD | 0.343 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.075 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.248 | IGC50 | 4.558 |
| LC50FM | -0.039 | LC50DM | 4.805 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.356 | NR-AR-LBD | 0.261 |
| NR-AhR | 0.011 | NR-Aromatase | 0.344 |
| NR-ER | 0.365 | NR-ER-LBD | 0.466 |
| NR-PPAR-gamma | 0.351 | SR-ARE | 0.751 |
| SR-ATAD5 | 0.252 | SR-HSE | 0.222 |
| SR-MMP | 0.834 | SR-p53 | 0.132 |
Similar covalent drugs
No similar covalent drugs found for this compound.