Compound information
- Natural Products
- ZC3054307
- Molecular Formula
- C32H43FN4O5
- Molecular Weight
- 582.321748696 g/mol
- Structure
-
- IUPAC Name
- tert-butyl N-[(1R)-1-benzyl-2-[4-[[(1R)-1-[(4-fluorophenyl)carbamoyl]-3-methyl-butyl]carbamoyl]-1-piperidyl]-2-oxo-ethyl]carbamate
- InChI
- InChI=1S/C32H43FN4O5/c1-21(2)19-26(29(39)34-25-13-11-24(33)12-14-25)35-28(38)23-15-17-37(18-16-23)30(40)27(20-22-9-7-6-8-10-22)36-31(41)42-32(3,4)5/h6-14,21,23,26-27H,15-20H2,1-5H3,(H,34,39)(H,35,38)(H,36,41)/t26-,27-/m1/s1
- InChI Key
- ZJTRLPQMVGHLLO-KAYWLYCHSA-N
- SMILES
- CC(C)C[C@@H](NC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)Nc1ccc(F)cc1
- Source
- ZINC000097956993
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 42 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 10 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 116.84 Å2 | LogP | 4.819 |
| LogS | -5.278 | LogD | 4.374 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.65 |
| HIA | 0.96 | F20 % | 0.989 |
| F30 % | 0.942 | Caco-2 | -5.992 |
| MDCK | -5.017 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.174 | PPB | 84.677 |
| VD | 0.63 | Fu | 2.165 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.442 |
| CYP2A6 substrate | 0.42 | CYP2B6 substrate | 0.495 |
| CYP2C19 inhibitor | 0.832 | CYP2C19 substrate | 0.731 |
| CYP2C8 substrate | 0.765 | CYP2C9 inhibitor | 0.416 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.229 |
| CYP2D6 substrate | 0.625 | CYP2E1 substrate | 0.452 |
| CYP3A4 inhibitor | 0.734 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.242 | CL | 3.543 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.876 |
| Mutagenicity | 0.36 | Rat Oral Acute Toxicity | 0.69 |
| FDAMDD | 0.398 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.042 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.016 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -1.243 | IGC50 | 3.604 |
| LC50FM | -0.739 | LC50DM | 3.824 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.342 | NR-AR-LBD | 0.296 |
| NR-AhR | 0.009 | NR-Aromatase | 0.094 |
| NR-ER | 0.413 | NR-ER-LBD | 0.438 |
| NR-PPAR-gamma | 0.333 | SR-ARE | 0.725 |
| SR-ATAD5 | 0.246 | SR-HSE | 0.172 |
| SR-MMP | 0.811 | SR-p53 | 0.209 |
Similar covalent drugs
No similar covalent drugs found for this compound.