Compound information
- Natural Products
- ZC1923388
- Molecular Formula
- C17H17N5OS
- Molecular Weight
- 339.115381164 g/mol
- Structure
-
- IUPAC Name
- 4-(1,3-benzothiazol-2-yl)-N-(4-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17N5OS/c23-16(19-13-5-7-18-8-6-13)21-9-11-22(12-10-21)17-20-14-3-1-2-4-15(14)24-17/h1-8H,9-12H2,(H,18,19,23)
- InChI Key
- QXYMWDKROKHUTK-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccncc1)N1CCN(c2nc3ccccc3s2)CC1
- Source
- ZINC000058264074
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 2.846 |
| LogS | -4.314 | LogD | 2.974 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.072 | Pgp substrate | 0.293 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.963 | Caco-2 | -4.625 |
| MDCK | -5.011 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.041 | PPB | 97.428 |
| VD | 0.95 | Fu | 1.304 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.765 |
| CYP2A6 substrate | 0.41 | CYP2B6 substrate | 0.672 |
| CYP2C19 inhibitor | 0.942 | CYP2C19 substrate | 0.707 |
| CYP2C8 substrate | 0.683 | CYP2C9 inhibitor | 0.94 |
| CYP2C9 substrate | 0.661 | CYP2D6 inhibitor | 0.549 |
| CYP2D6 substrate | 0.967 | CYP2E1 substrate | 0.829 |
| CYP3A4 inhibitor | 0.694 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.793 | CL | 3.063 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.76 | Hepatotoxicity | 0.473 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.645 |
| FDAMDD | 0.6 | Skin Sensitization | 0.953 |
| Carcinogenicity | 0.943 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.978 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.492 | IGC50 | 3.254 |
| LC50FM | -4.642 | LC50DM | -7.547 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.617 | NR-AR-LBD | 0.4 |
| NR-AhR | 0.977 | NR-Aromatase | 0.057 |
| NR-ER | 0.734 | NR-ER-LBD | 0.373 |
| NR-PPAR-gamma | 0.671 | SR-ARE | 0.904 |
| SR-ATAD5 | 0.855 | SR-HSE | 0.359 |
| SR-MMP | 0.588 | SR-p53 | 0.852 |
Similar covalent drugs
No similar covalent drugs found for this compound.