Compound information
- Natural Products
- ZC1051156
- Molecular Formula
- C20H29N3O3S
- Molecular Weight
- 391.192962788 g/mol
- Structure
-
- IUPAC Name
- [(1S,2S)-2-phenylcyclopropyl]-[4-(1-piperidylsulfonyl)-1,4-diazepan-1-yl]methanone
- InChI
- InChI=1S/C20H29N3O3S/c24-20(19-16-18(19)17-8-3-1-4-9-17)21-10-7-13-23(15-14-21)27(25,26)22-11-5-2-6-12-22/h1,3-4,8-9,18-19H,2,5-7,10-16H2/t18-,19+/m1/s1
- InChI Key
- QBISRYODIAWJOG-MOPGFXCFSA-N
- SMILES
- O=C([C@H]1C[C@@H]1c1ccccc1)N1CCCN(S(=O)(=O)N2CCCCC2)CC1
- Source
- ZINC001615701051
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 60.93 Å2 | LogP | 2.775 |
| LogS | -2.341 | LogD | 2.646 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.997 |
| HIA | 0.971 | F20 % | 0.938 |
| F30 % | 0.17 | Caco-2 | -4.583 |
| MDCK | -4.763 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 1.0 | PPB | 87.504 |
| VD | 0.886 | Fu | 0.281 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.499 |
| CYP2A6 substrate | 0.843 | CYP2B6 substrate | 0.803 |
| CYP2C19 inhibitor | 0.414 | CYP2C19 substrate | 0.971 |
| CYP2C8 substrate | 0.601 | CYP2C9 inhibitor | 0.011 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.773 | CYP2E1 substrate | 0.548 |
| CYP3A4 inhibitor | 0.409 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.655 | CL | 11.453 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.027 | Hepatotoxicity | 0.909 |
| Mutagenicity | 0.157 | Rat Oral Acute Toxicity | 0.754 |
| FDAMDD | 0.903 | Skin Sensitization | 0.789 |
| Carcinogenicity | 0.08 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.352 | Respiratory Toxicity | 0.878 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.664 | IGC50 | 2.363 |
| LC50FM | -0.46 | LC50DM | -1.179 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.156 | NR-AR-LBD | 0.455 |
| NR-AhR | 0.049 | NR-Aromatase | 0.472 |
| NR-ER | 0.281 | NR-ER-LBD | 0.777 |
| NR-PPAR-gamma | 0.106 | SR-ARE | 0.499 |
| SR-ATAD5 | 0.462 | SR-HSE | 0.895 |
| SR-MMP | 0.054 | SR-p53 | 0.166 |
Similar covalent drugs
No similar covalent drugs found for this compound.