Compound information
- Natural Products
- ZC1455840
- Molecular Formula
- C20H22FN5O
- Molecular Weight
- 367.180838544 g/mol
- Structure
-
- IUPAC Name
- 4-[(3-fluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H22FN5O/c21-18-3-1-2-17(12-18)15-24-8-10-26(11-9-24)20(27)23-14-16-4-6-25-7-5-22-19(25)13-16/h1-7,12-13H,8-11,14-15H2,(H,23,27)
- InChI Key
- SATXAKOUANALFC-UHFFFAOYSA-N
- SMILES
- O=C(NCc1ccn2ccnc2c1)N1CCN(Cc2cccc(F)c2)CC1
- Source
- ZINC000178191342
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.88 Å2 | LogP | 2.004 |
| LogS | -3.102 | LogD | 2.585 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.963 |
| HIA | 0.968 | F20 % | 0.938 |
| F30 % | 0.913 | Caco-2 | -4.566 |
| MDCK | -5.107 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.206 | PPB | 70.189 |
| VD | 1.642 | Fu | 0.279 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.041 | CYP1A2 substrate | 0.804 |
| CYP2A6 substrate | 0.65 | CYP2B6 substrate | 0.632 |
| CYP2C19 inhibitor | 0.948 | CYP2C19 substrate | 0.881 |
| CYP2C8 substrate | 0.896 | CYP2C9 inhibitor | 0.938 |
| CYP2C9 substrate | 0.099 | CYP2D6 inhibitor | 0.905 |
| CYP2D6 substrate | 0.936 | CYP2E1 substrate | 0.819 |
| CYP3A4 inhibitor | 0.412 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.61 | CL | 6.933 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.887 | Hepatotoxicity | 0.944 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.545 |
| FDAMDD | 0.869 | Skin Sensitization | 0.885 |
| Carcinogenicity | 0.729 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.802 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.574 | IGC50 | 3.329 |
| LC50FM | -10.694 | LC50DM | -6.988 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.298 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.449 | NR-Aromatase | 0.041 |
| NR-ER | 0.342 | NR-ER-LBD | 0.312 |
| NR-PPAR-gamma | 0.144 | SR-ARE | 0.822 |
| SR-ATAD5 | 0.337 | SR-HSE | 0.217 |
| SR-MMP | 0.008 | SR-p53 | 0.038 |
Similar covalent drugs
No similar covalent drugs found for this compound.