Compound information
- Natural Products
- ZC1452429
- Molecular Formula
- C21H28N4O2
- Molecular Weight
- 368.221226136 g/mol
- Structure
-
- IUPAC Name
- N-[3-(3-methoxyphenyl)propyl]-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C21H28N4O2/c1-27-20-8-2-5-18(15-20)6-4-10-23-21(26)25-13-11-24(12-14-25)17-19-7-3-9-22-16-19/h2-3,5,7-9,15-16H,4,6,10-14,17H2,1H3,(H,23,26)
- InChI Key
- ZRCVMMFDIGBYJQ-UHFFFAOYSA-N
- SMILES
- COc1cccc(CCCNC(=O)N2CCN(Cc3cccnc3)CC2)c1
- Source
- ZINC000067083560
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 57.7 Å2 | LogP | 1.929 |
| LogS | -2.186 | LogD | 2.443 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.986 | Pgp substrate | 0.942 |
| HIA | 0.957 | F20 % | 0.948 |
| F30 % | 0.073 | Caco-2 | -4.684 |
| MDCK | -5.036 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.924 | PPB | 85.963 |
| VD | 1.369 | Fu | 0.419 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.734 |
| CYP2A6 substrate | 0.719 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.948 | CYP2C19 substrate | 0.851 |
| CYP2C8 substrate | 0.765 | CYP2C9 inhibitor | 0.88 |
| CYP2C9 substrate | 0.01 | CYP2D6 inhibitor | 0.987 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.633 |
| CYP3A4 inhibitor | 0.94 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.766 | CL | 7.129 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.382 | Hepatotoxicity | 0.247 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.831 |
| FDAMDD | 0.719 | Skin Sensitization | 0.954 |
| Carcinogenicity | 0.023 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.936 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.44 | IGC50 | 3.366 |
| LC50FM | 0.933 | LC50DM | -5.253 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.381 | NR-AR-LBD | 0.162 |
| NR-AhR | 0.033 | NR-Aromatase | 0.02 |
| NR-ER | 0.33 | NR-ER-LBD | 0.297 |
| NR-PPAR-gamma | 0.136 | SR-ARE | 0.765 |
| SR-ATAD5 | 0.296 | SR-HSE | 0.162 |
| SR-MMP | 0.009 | SR-p53 | 0.042 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.