Compound information
- Natural Products
- ZC1407684
- Molecular Formula
- C19H23N3O3S
- Molecular Weight
- 373.146012596 g/mol
- Structure
-
- IUPAC Name
- N-phenyl-4-(p-tolylsulfonyl)-1,4-diazepane-1-carboxamide
- InChI
- InChI=1S/C19H23N3O3S/c1-16-8-10-18(11-9-16)26(24,25)22-13-5-12-21(14-15-22)19(23)20-17-6-3-2-4-7-17/h2-4,6-11H,5,12-15H2,1H3,(H,20,23)
- InChI Key
- IFKVOMXWZDVSRX-UHFFFAOYSA-N
- SMILES
- Cc1ccc(S(=O)(=O)N2CCCN(C(=O)Nc3ccccc3)CC2)cc1
- Source
- ZINC000014120610
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 2.927 |
| LogS | -4.293 | LogD | 3.336 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.831 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.961 | Caco-2 | -4.575 |
| MDCK | -4.936 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.607 | PPB | 93.962 |
| VD | 0.535 | Fu | 1.321 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.099 | CYP1A2 substrate | 0.688 |
| CYP2A6 substrate | 0.663 | CYP2B6 substrate | 0.608 |
| CYP2C19 inhibitor | 0.767 | CYP2C19 substrate | 0.839 |
| CYP2C8 substrate | 0.82 | CYP2C9 inhibitor | 0.819 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.235 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.968 |
| CYP3A4 inhibitor | 0.221 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.422 | CL | 5.38 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.833 | Hepatotoxicity | 0.699 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.196 |
| FDAMDD | 0.495 | Skin Sensitization | 0.025 |
| Carcinogenicity | 0.356 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.016 | Respiratory Toxicity | 0.032 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.444 | IGC50 | 3.597 |
| LC50FM | 1.11 | LC50DM | -0.375 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.166 | NR-AR-LBD | 0.303 |
| NR-AhR | 0.367 | NR-Aromatase | 0.49 |
| NR-ER | 0.373 | NR-ER-LBD | 0.338 |
| NR-PPAR-gamma | 0.173 | SR-ARE | 0.837 |
| SR-ATAD5 | 0.365 | SR-HSE | 0.075 |
| SR-MMP | 0.228 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.