Compound information
- Natural Products
- ZC1633027
- Molecular Formula
- C21H26ClN5O2
- Molecular Weight
- 415.177502752 g/mol
- Structure
-
- IUPAC Name
- N-(5-chloro-2-morpholino-phenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C21H26ClN5O2/c22-18-3-4-20(26-10-12-29-13-11-26)19(14-18)24-21(28)27-8-6-25(7-9-27)16-17-2-1-5-23-15-17/h1-5,14-15H,6-13,16H2,(H,24,28)
- InChI Key
- YHVRIKOYJUMCBO-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cc(Cl)ccc1N1CCOCC1)N1CCN(Cc2cccnc2)CC1
- Source
- ZINC000043398467
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 60.94 Å2 | LogP | 2.456 |
| LogS | -3.454 | LogD | 2.578 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.73 | Pgp substrate | 0.909 |
| HIA | 0.966 | F20 % | 0.988 |
| F30 % | 0.957 | Caco-2 | -4.612 |
| MDCK | -5.065 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.674 | PPB | 84.65 |
| VD | 1.349 | Fu | 0.587 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.064 | CYP1A2 substrate | 0.686 |
| CYP2A6 substrate | 0.704 | CYP2B6 substrate | 0.709 |
| CYP2C19 inhibitor | 0.664 | CYP2C19 substrate | 0.81 |
| CYP2C8 substrate | 0.826 | CYP2C9 inhibitor | 0.837 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.801 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.593 |
| CYP3A4 inhibitor | 0.705 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.336 | CL | 8.45 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.779 | Hepatotoxicity | 0.9 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.841 |
| FDAMDD | 0.32 | Skin Sensitization | 0.397 |
| Carcinogenicity | 0.167 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.457 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.292 | IGC50 | 2.838 |
| LC50FM | -6.13 | LC50DM | -9.94 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.385 | NR-AR-LBD | 0.289 |
| NR-AhR | 0.775 | NR-Aromatase | 0.024 |
| NR-ER | 0.34 | NR-ER-LBD | 0.329 |
| NR-PPAR-gamma | 0.172 | SR-ARE | 0.878 |
| SR-ATAD5 | 0.474 | SR-HSE | 0.204 |
| SR-MMP | 0.019 | SR-p53 | 0.258 |
Similar covalent drugs
No similar covalent drugs found for this compound.