Compound information
- Natural Products
- ZC2291736
- Molecular Formula
- C25H28N2O2
- Molecular Weight
- 388.215078136 g/mol
- Structure
-
- IUPAC Name
- [4-[(1R,2S)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
- InChI
- InChI=1S/C25H28N2O2/c28-24(22-16-20(22)18-8-3-1-4-9-18)26-12-7-13-27(15-14-26)25(29)23-17-21(23)19-10-5-2-6-11-19/h1-6,8-11,20-23H,7,12-17H2/t20-,21+,22-,23+
- InChI Key
- HKGAXHBTPDPOFM-MESAYYPLSA-N
- SMILES
- O=C([C@H]1C[C@H]1c1ccccc1)N1CCCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)CC1
- Source
- ZINC000006252437
Warheads
- Cyclopropane
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 5 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.62 Å2 | LogP | 3.725 |
| LogS | -3.413 | LogD | 3.407 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.09 | Pgp substrate | 0.803 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.686 | Caco-2 | -4.781 |
| MDCK | -4.598 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.971 | PPB | 83.096 |
| VD | 2.729 | Fu | 1.317 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.037 | CYP1A2 substrate | 0.516 |
| CYP2A6 substrate | 0.786 | CYP2B6 substrate | 0.701 |
| CYP2C19 inhibitor | 0.404 | CYP2C19 substrate | 0.936 |
| CYP2C8 substrate | 0.681 | CYP2C9 inhibitor | 0.239 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.152 |
| CYP2D6 substrate | 0.95 | CYP2E1 substrate | 0.5 |
| CYP3A4 inhibitor | 0.349 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.374 | CL | 5.896 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.995 | Hepatotoxicity | 0.83 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.923 |
| FDAMDD | 0.982 | Skin Sensitization | 0.021 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.32 | Respiratory Toxicity | 0.466 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.861 | IGC50 | 3.081 |
| LC50FM | -2.536 | LC50DM | 0.521 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.48 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.154 | NR-Aromatase | 0.698 |
| NR-ER | 0.395 | NR-ER-LBD | 0.602 |
| NR-PPAR-gamma | 0.176 | SR-ARE | 0.661 |
| SR-ATAD5 | 0.527 | SR-HSE | 0.598 |
| SR-MMP | 0.031 | SR-p53 | 0.362 |
Similar covalent drugs
No similar covalent drugs found for this compound.