Compound information
- Natural Products
- ZC1585511
- Molecular Formula
- C25H27N5O3
- Molecular Weight
- 445.211389724 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-1-benzyl-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamate
- InChI
- InChI=1S/C25H27N5O3/c31-23(29-14-16-30(17-15-29)24-26-12-7-13-27-24)22(18-20-8-3-1-4-9-20)28-25(32)33-19-21-10-5-2-6-11-21/h1-13,22H,14-19H2,(H,28,32)/t22-/m0/s1
- InChI Key
- OTTYCURYFSYNNC-QFIPXVFZSA-N
- SMILES
- O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1)OCc1ccccc1
- Source
- ZINC000014797559
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 33 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 87.66 Å2 | LogP | 3.184 |
| LogS | -3.807 | LogD | 3.554 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.393 | Pgp substrate | 0.357 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.704 | Caco-2 | -4.626 |
| MDCK | -4.617 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 97.989 |
| VD | 1.151 | Fu | 1.297 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.688 | CYP1A2 substrate | 0.622 |
| CYP2A6 substrate | 0.513 | CYP2B6 substrate | 0.68 |
| CYP2C19 inhibitor | 0.574 | CYP2C19 substrate | 0.855 |
| CYP2C8 substrate | 0.795 | CYP2C9 inhibitor | 0.797 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.29 |
| CYP2D6 substrate | 0.935 | CYP2E1 substrate | 0.244 |
| CYP3A4 inhibitor | 0.176 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.659 | CL | 4.401 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.072 | Hepatotoxicity | 0.839 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.78 |
| FDAMDD | 0.493 | Skin Sensitization | 0.378 |
| Carcinogenicity | 0.092 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.708 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.403 | IGC50 | 3.541 |
| LC50FM | 1.422 | LC50DM | -2.743 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.279 | NR-AR-LBD | 0.174 |
| NR-AhR | 0.262 | NR-Aromatase | 0.023 |
| NR-ER | 0.357 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.191 | SR-ARE | 0.723 |
| SR-ATAD5 | 0.59 | SR-HSE | 0.459 |
| SR-MMP | 0.019 | SR-p53 | 0.055 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.