Compound information
- Natural Products
- ZC1562337
- Molecular Formula
- C17H19N7OS2
- Molecular Weight
- 401.109250228 g/mol
- Structure
-
- IUPAC Name
- 4-(3-amino-1,2,4-thiadiazol-5-yl)-N-(5-benzylthiazol-2-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H19N7OS2/c18-14-20-17(27-22-14)24-8-6-23(7-9-24)16(25)21-15-19-11-13(26-15)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H2,18,22)(H,19,21,25)
- InChI Key
- VOXMPHGCOQRLBB-UHFFFAOYSA-N
- SMILES
- Nc1nsc(N2CCN(C(=O)Nc3ncc(Cc4ccccc4)s3)CC2)n1
- Source
- ZINC000484997843
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 100.27 Å2 | LogP | 3.284 |
| LogS | -3.725 | LogD | 3.361 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.126 |
| HIA | 0.12 | F20 % | 0.911 |
| F30 % | 0.39 | Caco-2 | -4.747 |
| MDCK | -5.321 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.622 | PPB | 98.172 |
| VD | 1.307 | Fu | 1.651 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.625 | CYP1A2 substrate | 0.665 |
| CYP2A6 substrate | 0.328 | CYP2B6 substrate | 0.733 |
| CYP2C19 inhibitor | 0.898 | CYP2C19 substrate | 0.852 |
| CYP2C8 substrate | 0.582 | CYP2C9 inhibitor | 0.892 |
| CYP2C9 substrate | 0.089 | CYP2D6 inhibitor | 0.364 |
| CYP2D6 substrate | 0.669 | CYP2E1 substrate | 0.293 |
| CYP3A4 inhibitor | 0.26 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.524 | CL | 5.223 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.316 | Hepatotoxicity | 0.777 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.182 |
| FDAMDD | 0.473 | Skin Sensitization | 0.122 |
| Carcinogenicity | 0.959 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.407 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.56 | IGC50 | 3.101 |
| LC50FM | -6.496 | LC50DM | -6.834 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.52 | NR-AR-LBD | 0.256 |
| NR-AhR | 0.942 | NR-Aromatase | 0.027 |
| NR-ER | 0.644 | NR-ER-LBD | 0.268 |
| NR-PPAR-gamma | 0.471 | SR-ARE | 0.871 |
| SR-ATAD5 | 0.84 | SR-HSE | 0.079 |
| SR-MMP | 0.33 | SR-p53 | 0.305 |
Similar covalent drugs
No similar covalent drugs found for this compound.