Compound information
- Natural Products
- ZC495044
- Molecular Formula
- C15H20N2O5S
- Molecular Weight
- 340.10929274 g/mol
- Structure
-
- IUPAC Name
- 4-(cyclopropylamino)-3-[[(2S)-tetrahydrofuran-2-yl]methylsulfamoyl]benzoic acid
- InChI
- InChI=1S/C15H20N2O5S/c18-15(19)10-3-6-13(17-11-4-5-11)14(8-10)23(20,21)16-9-12-2-1-7-22-12/h3,6,8,11-12,16-17H,1-2,4-5,7,9H2,(H,18,19)/t12-/m0/s1
- InChI Key
- RSHRDVOSIJCGIF-LBPRGKRZSA-N
- SMILES
- O=C(O)c1ccc(NC2CC2)c(S(=O)(=O)NC[C@@H]2CCCO2)c1
- Source
- ZINC000217497660
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 104.73 Å2 | LogP | 1.739 |
| LogS | -3.571 | LogD | 1.006 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.996 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.753 | Caco-2 | -5.998 |
| MDCK | -5.665 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.401 | PPB | 54.384 |
| VD | 0.82 | Fu | 0.383 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.346 |
| CYP2A6 substrate | 0.421 | CYP2B6 substrate | 0.682 |
| CYP2C19 inhibitor | 0.02 | CYP2C19 substrate | 0.639 |
| CYP2C8 substrate | 0.61 | CYP2C9 inhibitor | 0.014 |
| CYP2C9 substrate | 0.117 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.546 | CYP2E1 substrate | 0.162 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.84 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.508 | CL | 2.263 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.84 | Hepatotoxicity | 0.458 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.14 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.015 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.129 | Respiratory Toxicity | 0.081 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.112 | IGC50 | 2.022 |
| LC50FM | -4.374 | LC50DM | -0.55 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.265 | NR-AR-LBD | 0.382 |
| NR-AhR | 0.013 | NR-Aromatase | 0.092 |
| NR-ER | 0.45 | NR-ER-LBD | 0.361 |
| NR-PPAR-gamma | 0.753 | SR-ARE | 0.091 |
| SR-ATAD5 | 0.427 | SR-HSE | 0.066 |
| SR-MMP | 0.01 | SR-p53 | 0.063 |
Similar covalent drugs
No similar covalent drugs found for this compound.