Compound information
- Natural Products
- ZC2807909
- Molecular Formula
- C24H21ClF3N5O4S
- Molecular Weight
- 567.095487492 g/mol
- Structure
-
- IUPAC Name
- N-[[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]benzamide
- InChI
- InChI=1S/C24H21ClF3N5O4S/c25-20-14-17(24(26,27)28)15-29-21(20)32-10-12-33(13-11-32)38(36,37)19-8-6-18(7-9-19)30-23(35)31-22(34)16-4-2-1-3-5-16/h1-9,14-15H,10-13H2,(H2,30,31,34,35)
- InChI Key
- DPMJSHZLPKWYBH-UHFFFAOYSA-N
- SMILES
- O=C(NC(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
- Source
- ZINC000098005967
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 38 | Ring Count | 4 |
| Heteroatom Count | 14 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 111.71 Å2 | LogP | 4.146 |
| LogS | -6.401 | LogD | 4.214 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.068 | Pgp substrate | 0.617 |
| HIA | 0.969 | F20 % | 0.993 |
| F30 % | 0.978 | Caco-2 | -4.776 |
| MDCK | -4.739 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.011 | PPB | 99.211 |
| VD | 1.121 | Fu | 2.385 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.178 | CYP1A2 substrate | 0.622 |
| CYP2A6 substrate | 0.314 | CYP2B6 substrate | 0.553 |
| CYP2C19 inhibitor | 0.927 | CYP2C19 substrate | 0.843 |
| CYP2C8 substrate | 0.797 | CYP2C9 inhibitor | 0.95 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.959 | CYP2E1 substrate | 0.459 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.098 | CL | 2.885 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.193 | Hepatotoxicity | 0.969 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.517 |
| FDAMDD | 0.778 | Skin Sensitization | 0.012 |
| Carcinogenicity | 0.048 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.189 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.737 | IGC50 | 3.387 |
| LC50FM | -9.915 | LC50DM | -4.868 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.099 | NR-AR-LBD | 0.274 |
| NR-AhR | 0.401 | NR-Aromatase | 0.412 |
| NR-ER | 0.386 | NR-ER-LBD | 0.463 |
| NR-PPAR-gamma | 0.51 | SR-ARE | 0.84 |
| SR-ATAD5 | 0.426 | SR-HSE | 0.036 |
| SR-MMP | 0.577 | SR-p53 | 0.661 |
Similar covalent drugs
No similar covalent drugs found for this compound.