Compound information
- Natural Products
- ZC549683
- Molecular Formula
- C20H25N5O2S
- Molecular Weight
- 399.17289604 g/mol
- Structure
-
- IUPAC Name
- [4-(4-benzylpiperazine-1-carbonyl)piperazin-1-yl]-thiazol-5-yl-methanone
- InChI
- InChI=1S/C20H25N5O2S/c26-19(18-14-21-16-28-18)23-10-12-25(13-11-23)20(27)24-8-6-22(7-9-24)15-17-4-2-1-3-5-17/h1-5,14,16H,6-13,15H2
- InChI Key
- OTTPKEOVCRAYJF-UHFFFAOYSA-N
- SMILES
- O=C(c1cncs1)N1CCN(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
- Source
- ZINC000864096659
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 59.99 Å2 | LogP | 0.904 |
| LogS | -2.233 | LogD | 1.181 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.988 |
| HIA | 0.898 | F20 % | 0.002 |
| F30 % | 0.0 | Caco-2 | -4.809 |
| MDCK | -4.882 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.074 | PPB | 64.71 |
| VD | 0.781 | Fu | 0.969 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.028 | CYP1A2 substrate | 0.579 |
| CYP2A6 substrate | 0.506 | CYP2B6 substrate | 0.738 |
| CYP2C19 inhibitor | 0.721 | CYP2C19 substrate | 0.566 |
| CYP2C8 substrate | 0.595 | CYP2C9 inhibitor | 0.601 |
| CYP2C9 substrate | 0.164 | CYP2D6 inhibitor | 0.638 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.513 |
| CYP3A4 inhibitor | 0.381 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.834 | CL | 1.967 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.041 | Hepatotoxicity | 0.76 |
| Mutagenicity | 0.223 | Rat Oral Acute Toxicity | 0.99 |
| FDAMDD | 0.502 | Skin Sensitization | 0.583 |
| Carcinogenicity | 0.672 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.015 | Respiratory Toxicity | 0.624 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.118 | IGC50 | 2.256 |
| LC50FM | -15.975 | LC50DM | -11.159 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.501 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.361 | NR-Aromatase | 0.01 |
| NR-ER | 0.325 | NR-ER-LBD | 0.336 |
| NR-PPAR-gamma | 0.101 | SR-ARE | 0.563 |
| SR-ATAD5 | 0.379 | SR-HSE | 0.246 |
| SR-MMP | 0.008 | SR-p53 | 0.065 |
Similar covalent drugs
No similar covalent drugs found for this compound.