Compound information
- Natural Products
- ZC2041629
- Molecular Formula
- C21H25FN4O5S
- Molecular Weight
- 464.15296912 g/mol
- Structure
-
- IUPAC Name
- ethyl N-[4-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]amino]phenyl]carbamate
- InChI
- InChI=1S/C21H25FN4O5S/c1-2-31-21(28)24-18-8-6-17(7-9-18)23-20(27)25-12-3-13-26(15-14-25)32(29,30)19-10-4-16(22)5-11-19/h4-11H,2-3,12-15H2,1H3,(H,23,27)(H,24,28)
- InChI Key
- MICSLWJHNWFMOJ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)Nc1ccc(NC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
- Source
- ZINC000915687859
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 3 |
| Heteroatom Count | 11 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 108.05 Å2 | LogP | 3.113 |
| LogS | -4.954 | LogD | 3.116 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.159 | Pgp substrate | 0.81 |
| HIA | 0.969 | F20 % | 0.992 |
| F30 % | 0.923 | Caco-2 | -4.604 |
| MDCK | -5.252 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.022 | PPB | 91.846 |
| VD | 0.791 | Fu | 1.558 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.119 | CYP1A2 substrate | 0.659 |
| CYP2A6 substrate | 0.468 | CYP2B6 substrate | 0.509 |
| CYP2C19 inhibitor | 0.484 | CYP2C19 substrate | 0.825 |
| CYP2C8 substrate | 0.892 | CYP2C9 inhibitor | 0.731 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.412 |
| CYP2D6 substrate | 0.975 | CYP2E1 substrate | 0.863 |
| CYP3A4 inhibitor | 0.16 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.307 | CL | 5.045 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.786 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.29 |
| FDAMDD | 0.398 | Skin Sensitization | 0.061 |
| Carcinogenicity | 0.752 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.056 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.785 | IGC50 | 3.368 |
| LC50FM | -3.084 | LC50DM | -3.678 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.155 | NR-AR-LBD | 0.315 |
| NR-AhR | 0.544 | NR-Aromatase | 0.193 |
| NR-ER | 0.46 | NR-ER-LBD | 0.399 |
| NR-PPAR-gamma | 0.272 | SR-ARE | 0.846 |
| SR-ATAD5 | 0.41 | SR-HSE | 0.061 |
| SR-MMP | 0.855 | SR-p53 | 0.334 |
Similar covalent drugs
No similar covalent drugs found for this compound.