Compound information
- Natural Products
- ZC1506760
- Molecular Formula
- C16H18N6OS
- Molecular Weight
- 342.126280196 g/mol
- Structure
-
- IUPAC Name
- N-(1H-indol-5-yl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H18N6OS/c1-11-18-16(24-20-11)22-8-6-21(7-9-22)15(23)19-13-2-3-14-12(10-13)4-5-17-14/h2-5,10,17H,6-9H2,1H3,(H,19,23)
- InChI Key
- JMVGUASXUSFFJT-UHFFFAOYSA-N
- SMILES
- Cc1nsc(N2CCN(C(=O)Nc3ccc4[nH]ccc4c3)CC2)n1
- Source
- ZINC000089721373
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 77.15 Å2 | LogP | 2.746 |
| LogS | -4.369 | LogD | 2.794 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.055 | Pgp substrate | 0.902 |
| HIA | 0.963 | F20 % | 0.981 |
| F30 % | 0.786 | Caco-2 | -4.847 |
| MDCK | -5.089 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.05 | PPB | 96.057 |
| VD | 0.982 | Fu | 1.335 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.978 | CYP1A2 substrate | 0.78 |
| CYP2A6 substrate | 0.398 | CYP2B6 substrate | 0.681 |
| CYP2C19 inhibitor | 0.825 | CYP2C19 substrate | 0.711 |
| CYP2C8 substrate | 0.721 | CYP2C9 inhibitor | 0.459 |
| CYP2C9 substrate | 0.797 | CYP2D6 inhibitor | 0.111 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.523 |
| CYP3A4 inhibitor | 0.087 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.688 | CL | 3.29 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.386 | Hepatotoxicity | 0.569 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.394 |
| FDAMDD | 0.868 | Skin Sensitization | 0.011 |
| Carcinogenicity | 0.987 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.994 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.451 | IGC50 | 2.853 |
| LC50FM | -12.169 | LC50DM | -7.375 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.226 | NR-AR-LBD | 0.298 |
| NR-AhR | 0.916 | NR-Aromatase | 0.033 |
| NR-ER | 0.638 | NR-ER-LBD | 0.299 |
| NR-PPAR-gamma | 0.581 | SR-ARE | 0.867 |
| SR-ATAD5 | 0.783 | SR-HSE | 0.084 |
| SR-MMP | 0.046 | SR-p53 | 0.202 |
Similar covalent drugs
No similar covalent drugs found for this compound.