Compound information
- Natural Products
- ZC1586221
- Molecular Formula
- C17H19ClN4O4S2
- Molecular Weight
- 442.053624768 g/mol
- Structure
-
- IUPAC Name
- 4-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[[(2S)-tetrahydrofuran-2-yl]methylsulfamoyl]benzamide
- InChI
- InChI=1S/C17H19ClN4O4S2/c18-13-6-5-11(15(23)20-17-22-21-16(27-17)10-3-4-10)8-14(13)28(24,25)19-9-12-2-1-7-26-12/h5-6,8,10,12,19H,1-4,7,9H2,(H,20,22,23)/t12-/m0/s1
- InChI Key
- ODDJNMQPPGKDDZ-LBPRGKRZSA-N
- SMILES
- O=C(Nc1nnc(C2CC2)s1)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1
- Source
- ZINC000021293548
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 11 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 110.28 Å2 | LogP | 2.799 |
| LogS | -3.964 | LogD | 3.023 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.079 | Pgp substrate | 0.074 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.966 | Caco-2 | -5.457 |
| MDCK | -5.304 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.322 | PPB | 99.606 |
| VD | 0.828 | Fu | 1.59 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.32 | CYP1A2 substrate | 0.449 |
| CYP2A6 substrate | 0.35 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.634 | CYP2C19 substrate | 0.73 |
| CYP2C8 substrate | 0.643 | CYP2C9 inhibitor | 0.814 |
| CYP2C9 substrate | 0.344 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.652 | CYP2E1 substrate | 0.164 |
| CYP3A4 inhibitor | 0.166 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.085 | CL | 1.92 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.172 | Hepatotoxicity | 0.354 |
| Mutagenicity | 0.291 | Rat Oral Acute Toxicity | 0.185 |
| FDAMDD | 0.407 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.689 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.216 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.407 | IGC50 | 3.888 |
| LC50FM | -6.272 | LC50DM | -2.558 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.185 | NR-AR-LBD | 0.528 |
| NR-AhR | 0.182 | NR-Aromatase | 0.622 |
| NR-ER | 0.735 | NR-ER-LBD | 0.381 |
| NR-PPAR-gamma | 0.82 | SR-ARE | 0.832 |
| SR-ATAD5 | 0.779 | SR-HSE | 0.068 |
| SR-MMP | 0.134 | SR-p53 | 0.315 |
Similar covalent drugs
No similar covalent drugs found for this compound.