Compound information
- Natural Products
- ZC2396491
- Molecular Formula
- C22H35N3O3S
- Molecular Weight
- 421.23991298 g/mol
- Structure
-
- IUPAC Name
- N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[cyclopropyl(isobutyl)amino]acetamide
- InChI
- InChI=1S/C22H35N3O3S/c1-17(2)15-24(20-10-11-20)16-22(26)23-19-9-8-18(3)21(14-19)29(27,28)25-12-6-4-5-7-13-25/h8-9,14,17,20H,4-7,10-13,15-16H2,1-3H3,(H,23,26)
- InChI Key
- VZGWRRKHCVNTSO-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CN(CC(C)C)C2CC2)cc1S(=O)(=O)N1CCCCCC1
- Source
- ZINC000012997319
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 4.401 |
| LogS | -5.088 | LogD | 4.063 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.259 | Pgp substrate | 0.97 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.919 | Caco-2 | -5.596 |
| MDCK | -4.861 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.27 | PPB | 93.932 |
| VD | 1.655 | Fu | 1.035 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.049 | CYP1A2 substrate | 0.581 |
| CYP2A6 substrate | 0.448 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.896 | CYP2C19 substrate | 0.829 |
| CYP2C8 substrate | 0.723 | CYP2C9 inhibitor | 0.359 |
| CYP2C9 substrate | 0.524 | CYP2D6 inhibitor | 0.773 |
| CYP2D6 substrate | 0.911 | CYP2E1 substrate | 0.136 |
| CYP3A4 inhibitor | 0.406 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.14 | CL | 7.836 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.989 | Hepatotoxicity | 0.852 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.164 |
| FDAMDD | 0.428 | Skin Sensitization | 0.283 |
| Carcinogenicity | 0.018 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.737 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.062 | IGC50 | 4.094 |
| LC50FM | 0.361 | LC50DM | 4.914 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.307 | NR-AR-LBD | 0.261 |
| NR-AhR | 0.103 | NR-Aromatase | 0.677 |
| NR-ER | 0.208 | NR-ER-LBD | 0.433 |
| NR-PPAR-gamma | 0.189 | SR-ARE | 0.381 |
| SR-ATAD5 | 0.347 | SR-HSE | 0.112 |
| SR-MMP | 0.24 | SR-p53 | 0.142 |
Similar covalent drugs
No similar covalent drugs found for this compound.