Compound information
- Natural Products
- ZC1134016
- Molecular Formula
- C19H20N6O2S
- Molecular Weight
- 396.13684488 g/mol
- Structure
-
- IUPAC Name
- N-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxo-ethyl]-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C19H20N6O2S/c26-17(21-15-7-4-8-16-18(15)23-28-22-16)13-20-19(27)25-11-9-24(10-12-25)14-5-2-1-3-6-14/h1-8H,9-13H2,(H,20,27)(H,21,26)
- InChI Key
- LNKAPOGCDLAEJN-UHFFFAOYSA-N
- SMILES
- O=C(CNC(=O)N1CCN(c2ccccc2)CC1)Nc1cccc2nsnc12
- Source
- ZINC000072401107
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 28 | Ring Count | 4 |
Heteroatom Count | 9 | Rotatable Bond Count | 4 |
Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
Topological Polar Surface Area | 90.46 Å2 | LogP | 2.013 |
LogS | -3.268 | LogD | 2.586 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.058 | Pgp substrate | 0.982 |
HIA | 0.96 | F20 % | 0.986 |
F30 % | 0.179 | Caco-2 | -5.39 |
MDCK | -5.104 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.035 | PPB | 93.152 |
VD | 0.745 | Fu | 0.912 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.049 | CYP1A2 substrate | 0.684 |
CYP2A6 substrate | 0.531 | CYP2B6 substrate | 0.627 |
CYP2C19 inhibitor | 0.848 | CYP2C19 substrate | 0.582 |
CYP2C8 substrate | 0.711 | CYP2C9 inhibitor | 0.91 |
CYP2C9 substrate | 0.859 | CYP2D6 inhibitor | 0.062 |
CYP2D6 substrate | 0.926 | CYP2E1 substrate | 0.244 |
CYP3A4 inhibitor | 0.448 | CYP3A4 substrate | 0.999 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.966 | CL | 4.625 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.427 | Hepatotoxicity | 0.928 |
Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.46 |
FDAMDD | 0.561 | Skin Sensitization | 0.142 |
Carcinogenicity | 0.808 | Eye Corrosion | 0.004 |
Eye Irritation | 0.0 | Respiratory Toxicity | 0.752 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.456 | IGC50 | 2.975 |
LC50FM | -9.788 | LC50DM | -11.794 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.516 | NR-AR-LBD | 0.338 |
NR-AhR | 0.846 | NR-Aromatase | 0.025 |
NR-ER | 0.65 | NR-ER-LBD | 0.307 |
NR-PPAR-gamma | 0.749 | SR-ARE | 0.881 |
SR-ATAD5 | 0.78 | SR-HSE | 0.128 |
SR-MMP | 0.073 | SR-p53 | 0.568 |
Similar covalent drugs
No similar covalent drugs found for this compound.