Compound information
- Natural Products
- ZC597038
- Molecular Formula
- C15H19ClN2O4S
- Molecular Weight
- 358.075405768 g/mol
- Structure
-
- IUPAC Name
- 4-chloro-3-(cyclopropylsulfamoyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzamide
- InChI
- InChI=1S/C15H19ClN2O4S/c16-13-6-3-10(15(19)17-9-12-2-1-7-22-12)8-14(13)23(20,21)18-11-4-5-11/h3,6,8,11-12,18H,1-2,4-5,7,9H2,(H,17,19)/t12-/m1/s1
- InChI Key
- POPXWSQURWFMHF-GFCCVEGCSA-N
- SMILES
- O=C(NC[C@H]1CCCO1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1
- Source
- ZINC000008328279
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 84.5 Å2 | LogP | 1.566 |
| LogS | -3.637 | LogD | 1.719 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.062 | Pgp substrate | 0.985 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.976 | Caco-2 | -5.578 |
| MDCK | -5.868 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.576 | PPB | 78.331 |
| VD | 1.027 | Fu | 0.606 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.492 | CYP1A2 substrate | 0.397 |
| CYP2A6 substrate | 0.432 | CYP2B6 substrate | 0.695 |
| CYP2C19 inhibitor | 0.296 | CYP2C19 substrate | 0.615 |
| CYP2C8 substrate | 0.607 | CYP2C9 inhibitor | 0.057 |
| CYP2C9 substrate | 0.053 | CYP2D6 inhibitor | 0.028 |
| CYP2D6 substrate | 0.535 | CYP2E1 substrate | 0.142 |
| CYP3A4 inhibitor | 0.113 | CYP3A4 substrate | 0.952 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.087 | CL | 2.311 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.112 | Hepatotoxicity | 0.747 |
| Mutagenicity | 0.16 | Rat Oral Acute Toxicity | 0.087 |
| FDAMDD | 0.375 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.021 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.278 | IGC50 | 2.822 |
| LC50FM | -5.45 | LC50DM | -0.563 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.181 | NR-AR-LBD | 0.263 |
| NR-AhR | 0.01 | NR-Aromatase | 0.056 |
| NR-ER | 0.404 | NR-ER-LBD | 0.369 |
| NR-PPAR-gamma | 0.254 | SR-ARE | 0.253 |
| SR-ATAD5 | 0.365 | SR-HSE | 0.066 |
| SR-MMP | 0.077 | SR-p53 | 0.04 |
Similar covalent drugs
No similar covalent drugs found for this compound.