Inhibitor information
- Natural Products
- NACP100031
- Molecular Formula
- C32H38N2O2
- Molecular Weight
- 482.293328456 g/mol
- Structure
-
- IUPAC Name
- 18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione
- InChI
- InChI=1S/C32H38N2O2/c1-20-10-5-8-15-29(35)32-25(12-9-11-21(2)16-20)17-22(3)23(4)30(32)28(34-31(32)36)18-24-19-33-27-14-7-6-13-26(24)27/h6-9,12-17,19,21,23,25,28,30,33H,5,10-11,18H2,1-4H3,(H,34,36)
- InChI Key
- PAFRQNXHHHYHMF-UHFFFAOYSA-N
- SMILES
- O=C1C=CCCC(=CC(C)CC=CC2C=C(C)C(C)C3C(NC(=O)C123)CC4=CNC=5C=CC=CC54)C
- CAS
- 133613-77-1
- SuperClass
- Organoheterocyclic compounds
- Class
- Isoindoles and derivatives
- SubClass
- Isoindolines
- Source
- CNP0154318
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 36 | Ring Count | 5 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 61.96 | LogP | 6.583 |
| LogS | -5.586 | LogD | 5.187 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.999 | Pgp substrate | 0.018 |
| HIA | 0.835 | F20 % | 0.95 |
| F30 % | 0.957 | Caco-2 | -5.124 |
| MDCK | -4.497 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.882 | PPB | 96.261 |
| VD | 2.316 | Fu | 1.682 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.342 |
| CYP2A6 substrate | 0.483 | CYP2B6 substrate | 0.54 |
| CYP2C19 inhibitor | 0.364 | CYP2C19 substrate | 0.601 |
| CYP2C8 substrate | 0.558 | CYP2C9 inhibitor | 0.75 |
| CYP2C9 substrate | 0.03 | CYP2D6 inhibitor | 0.077 |
| CYP2D6 substrate | 0.297 | CYP2E1 substrate | 0.228 |
| CYP3A4 inhibitor | 0.991 | CYP3A4 substrate | 0.724 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.087 | CL | 7.67 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.95 | Hepatotoxicity | 0.514 |
| Mutagenicity | 0.16 | Rat Oral Acute Toxicity | 0.828 |
| FDAMDD | 0.995 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.064 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.936 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.771 | IGC50 | 4.92 |
| LC50FM | 7.924 | LC50DM | 7.617 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.167 | NR-AR-LBD | 0.317 |
| NR-AhR | 0.689 | NR-Aromatase | 0.808 |
| NR-ER | 0.277 | NR-ER-LBD | 0.675 |
| NR-PPAR-gamma | 0.673 | SR-ARE | 0.175 |
| SR-ATAD5 | 0.386 | SR-HSE | 0.585 |
| SR-MMP | 0.987 | SR-p53 | 0.52 |