Compound information
- Natural Products
- ZC1848941
- Molecular Formula
- C17H19BrN4O
- Molecular Weight
- 374.074223328 g/mol
- Structure
-
- IUPAC Name
- N-(4-bromophenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H19BrN4O/c18-15-3-5-16(6-4-15)20-17(23)22-10-8-21(9-11-22)13-14-2-1-7-19-12-14/h1-7,12H,8-11,13H2,(H,20,23)
- InChI Key
- LPJOQBLGBHZQKX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Br)cc1)N1CCN(Cc2cccnc2)CC1
- Source
- ZINC000013324871
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 2.399 |
| LogS | -2.973 | LogD | 2.912 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.919 | Pgp substrate | 0.23 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.981 | Caco-2 | -4.691 |
| MDCK | -5.112 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.463 | PPB | 86.372 |
| VD | 0.951 | Fu | 0.609 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.436 | CYP1A2 substrate | 0.769 |
| CYP2A6 substrate | 0.822 | CYP2B6 substrate | 0.723 |
| CYP2C19 inhibitor | 0.852 | CYP2C19 substrate | 0.837 |
| CYP2C8 substrate | 0.893 | CYP2C9 inhibitor | 0.82 |
| CYP2C9 substrate | 0.96 | CYP2D6 inhibitor | 0.978 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.905 |
| CYP3A4 inhibitor | 0.114 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.519 | CL | 11.475 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.901 | Hepatotoxicity | 0.928 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.847 |
| FDAMDD | 0.664 | Skin Sensitization | 0.961 |
| Carcinogenicity | 0.113 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.947 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.443 | IGC50 | 2.741 |
| LC50FM | 1.876 | LC50DM | 0.545 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.35 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.795 | NR-Aromatase | 0.028 |
| NR-ER | 0.348 | NR-ER-LBD | 0.318 |
| NR-PPAR-gamma | 0.148 | SR-ARE | 0.845 |
| SR-ATAD5 | 0.364 | SR-HSE | 0.211 |
| SR-MMP | 0.025 | SR-p53 | 0.072 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.