Compound information
- Natural Products
- ZC543305
- Molecular Formula
- C21H27N5O3
- Molecular Weight
- 397.211389724 g/mol
- Structure
-
- IUPAC Name
- [4-(4-benzylpiperazine-1-carbonyl)piperazin-1-yl]-(2-methyloxazol-4-yl)methanone
- InChI
- InChI=1S/C21H27N5O3/c1-17-22-19(16-29-17)20(27)24-11-13-26(14-12-24)21(28)25-9-7-23(8-10-25)15-18-5-3-2-4-6-18/h2-6,16H,7-15H2,1H3
- InChI Key
- JPSBNGRINWXVRR-UHFFFAOYSA-N
- SMILES
- Cc1nc(C(=O)N2CCN(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)co1
- Source
- ZINC000864097032
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 73.13 Å2 | LogP | 0.94 |
| LogS | -2.514 | LogD | 1.363 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.991 |
| HIA | 0.978 | F20 % | 0.004 |
| F30 % | 0.001 | Caco-2 | -4.426 |
| MDCK | -4.83 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.563 | PPB | 59.25 |
| VD | 0.932 | Fu | 0.622 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.63 |
| CYP2A6 substrate | 0.485 | CYP2B6 substrate | 0.723 |
| CYP2C19 inhibitor | 0.656 | CYP2C19 substrate | 0.677 |
| CYP2C8 substrate | 0.658 | CYP2C9 inhibitor | 0.195 |
| CYP2C9 substrate | 0.196 | CYP2D6 inhibitor | 0.1 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.554 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.687 | CL | 3.007 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.804 |
| Mutagenicity | 0.053 | Rat Oral Acute Toxicity | 0.989 |
| FDAMDD | 0.505 | Skin Sensitization | 0.559 |
| Carcinogenicity | 0.395 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.04 | Respiratory Toxicity | 0.728 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.076 | IGC50 | 2.135 |
| LC50FM | -14.147 | LC50DM | -11.128 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.585 | NR-AR-LBD | 0.266 |
| NR-AhR | 0.296 | NR-Aromatase | 0.01 |
| NR-ER | 0.338 | NR-ER-LBD | 0.312 |
| NR-PPAR-gamma | 0.09 | SR-ARE | 0.669 |
| SR-ATAD5 | 0.32 | SR-HSE | 0.112 |
| SR-MMP | 0.008 | SR-p53 | 0.059 |
Similar covalent drugs
No similar covalent drugs found for this compound.