Compound information
- Natural Products
- ZC2303272
- Molecular Formula
- C25H28N2O2
- Molecular Weight
- 388.215078136 g/mol
- Structure
-
- IUPAC Name
- [4-[(1R,2S)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]-[(1S,2S)-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+/m1/s1
- InChI Key
- HKGAXHBTPDPOFM-ODAXIHTASA-N
- SMILES
- O=C([C@H]1C[C@@H]1c1ccccc1)N1CCCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)CC1
- Source
- ZINC000006252483
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 | 3.856 |
| LogS | -3.184 | LogD | 3.157 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.104 | Pgp substrate | 0.858 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.484 | Caco-2 | -4.792 |
| MDCK | -4.607 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.981 | PPB | 85.161 |
| VD | 3.195 | Fu | 1.306 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.026 | CYP1A2 substrate | 0.602 |
| CYP2A6 substrate | 0.794 | CYP2B6 substrate | 0.804 |
| CYP2C19 inhibitor | 0.403 | CYP2C19 substrate | 0.99 |
| CYP2C8 substrate | 0.753 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.131 |
| CYP2D6 substrate | 0.976 | CYP2E1 substrate | 0.437 |
| CYP3A4 inhibitor | 0.235 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.452 | CL | 6.504 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.972 | Hepatotoxicity | 0.813 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.94 |
| FDAMDD | 0.976 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.019 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.21 | Respiratory Toxicity | 0.633 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.813 | IGC50 | 3.089 |
| LC50FM | -0.316 | LC50DM | 0.183 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.547 | NR-AR-LBD | 0.293 |
| NR-AhR | 0.167 | NR-Aromatase | 0.075 |
| NR-ER | 0.572 | NR-ER-LBD | 0.841 |
| NR-PPAR-gamma | 0.192 | SR-ARE | 0.386 |
| SR-ATAD5 | 0.488 | SR-HSE | 0.52 |
| SR-MMP | 0.014 | SR-p53 | 0.095 |
Similar covalent drugs
No similar covalent drugs found for this compound.