Compound information
- Natural Products
- ZC3046048
- Molecular Formula
- C33H46N4O5
- Molecular Weight
- 578.346820572 g/mol
- Structure
-
- IUPAC Name
- tert-butyl N-[(1S)-1-[4-[[(1S)-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)/t27-,28-/m0/s1
- InChI Key
- NOJZRBHTPMQHAI-NSOVKSMOSA-N
- SMILES
- Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC2)cc1
- Source
- ZINC000070686664
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 | 4.905 |
| LogS | -5.375 | LogD | 4.447 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.993 | Pgp substrate | 0.934 |
| HIA | 0.88 | F20 % | 0.99 |
| F30 % | 0.711 | Caco-2 | -5.41 |
| MDCK | -5.125 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 93.954 |
| VD | 0.703 | Fu | 2.647 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.499 |
| CYP2A6 substrate | 0.532 | CYP2B6 substrate | 0.612 |
| CYP2C19 inhibitor | 0.749 | CYP2C19 substrate | 0.974 |
| CYP2C8 substrate | 0.801 | CYP2C9 inhibitor | 0.233 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.071 |
| CYP2D6 substrate | 0.772 | CYP2E1 substrate | 0.229 |
| CYP3A4 inhibitor | 0.431 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.472 | CL | 3.684 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.85 |
| Mutagenicity | 0.232 | Rat Oral Acute Toxicity | 0.264 |
| FDAMDD | 0.48 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.025 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.478 | IGC50 | 4.068 |
| LC50FM | -0.207 | LC50DM | 4.599 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.274 | NR-AR-LBD | 0.249 |
| NR-AhR | 0.012 | NR-Aromatase | 0.645 |
| NR-ER | 0.402 | NR-ER-LBD | 0.453 |
| NR-PPAR-gamma | 0.365 | SR-ARE | 0.768 |
| SR-ATAD5 | 0.327 | SR-HSE | 0.392 |
| SR-MMP | 0.879 | SR-p53 | 0.253 |
Similar covalent drugs
No similar covalent drugs found for this compound.