Compound information
- Natural Products
- ZC1777010
- Molecular Formula
- C18H21ClN4O
- Molecular Weight
- 344.140388972 g/mol
- Structure
-
- IUPAC Name
- N-(3-chloro-4-methyl-phenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H21ClN4O/c1-14-4-5-16(11-17(14)19)21-18(24)23-9-7-22(8-10-23)13-15-3-2-6-20-12-15/h2-6,11-12H,7-10,13H2,1H3,(H,21,24)
- InChI Key
- COEXAMSKMRJLEV-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2CCN(Cc3cccnc3)CC2)cc1Cl
- Source
- ZINC000020395383
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | 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 | 2.993 |
| LogS | -2.865 | LogD | 3.307 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.699 | Pgp substrate | 0.74 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.976 | Caco-2 | -4.856 |
| MDCK | -4.768 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.388 | PPB | 92.049 |
| VD | 1.206 | Fu | 0.599 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.206 | CYP1A2 substrate | 0.813 |
| CYP2A6 substrate | 0.862 | CYP2B6 substrate | 0.75 |
| CYP2C19 inhibitor | 0.826 | CYP2C19 substrate | 0.902 |
| CYP2C8 substrate | 0.903 | CYP2C9 inhibitor | 0.795 |
| CYP2C9 substrate | 0.97 | CYP2D6 inhibitor | 0.978 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.905 |
| CYP3A4 inhibitor | 0.724 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.522 | CL | 11.639 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.781 | Hepatotoxicity | 0.762 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.842 |
| FDAMDD | 0.502 | Skin Sensitization | 0.958 |
| Carcinogenicity | 0.139 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.955 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.754 | IGC50 | 2.933 |
| LC50FM | 1.599 | LC50DM | -0.832 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.393 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.831 | NR-Aromatase | 0.049 |
| NR-ER | 0.354 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.155 | SR-ARE | 0.87 |
| SR-ATAD5 | 0.377 | SR-HSE | 0.191 |
| SR-MMP | 0.034 | SR-p53 | 0.106 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.