Inhibitor information
- Natural Products
- NACP100020
- Molecular Formula
- C34H50N4O7
- Molecular Weight
- 626.36794994 g/mol
- Structure
-
- IUPAC Name
- 1-[2-hydroxy-5-[7-(4-hydroxy-3-methoxy-phenyl)-5-oxo-hept-3-enyl]-3-[3-[2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentoxy]phenyl]-3-methyl-guanidine
- InChI
- InChI=1S/C34H50N4O7/c1-36-23-34(15-13-25(22-34)14-18-44-17-6-16-39)45-31-21-26(19-28(32(31)42)38-33(35)37-2)7-4-5-8-27(40)11-9-24-10-12-29(41)30(20-24)43-3/h5,8,10,12,19-21,25,36,39,41-42H,4,6-7,9,11,13-18,22-23H2,1-3H3,(H3,35,37,38)
- InChI Key
- PAERFFUQQPLWEP-UHFFFAOYSA-N
- SMILES
- O=C(C=CCCC1=CC(OC2(CNC)CCC(CCOCCCO)C2)=C(O)C(=C1)NC(=N)NC)CCC3=CC=C(O)C(OC)=C3
- CAS
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Diarylheptanoids
- SubClass
- Linear diarylheptanoids
- Source
- CNP0419173
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 45 | Ring Count | 3 |
| Heteroatom Count | 11 | Rotatable Bond Count | 19 |
| Hydrogen Bond Acceptor Count | 9 | Hydrogen Bond Donor Count | 7 |
| Topological Polar Surface Area | 165.39 | LogP | 2.44 |
| LogS | -3.693 | LogD | 3.098 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.988 |
| HIA | 0.833 | F20 % | 0.188 |
| F30 % | 0.004 | Caco-2 | -5.82 |
| MDCK | -5.549 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.055 | PPB | 90.982 |
| VD | 1.069 | Fu | 0.882 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.553 |
| CYP2A6 substrate | 0.329 | CYP2B6 substrate | 0.386 |
| CYP2C19 inhibitor | 0.111 | CYP2C19 substrate | 0.705 |
| CYP2C8 substrate | 0.659 | CYP2C9 inhibitor | 0.044 |
| CYP2C9 substrate | 0.024 | CYP2D6 inhibitor | 0.31 |
| CYP2D6 substrate | 0.546 | CYP2E1 substrate | 0.173 |
| CYP3A4 inhibitor | 0.982 | CYP3A4 substrate | 0.807 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.906 | CL | 9.033 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.73 | Hepatotoxicity | 0.117 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.079 |
| FDAMDD | 0.796 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.92 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.667 | IGC50 | 4.312 |
| LC50FM | 5.277 | LC50DM | 5.192 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.175 | NR-AR-LBD | 0.344 |
| NR-AhR | 0.044 | NR-Aromatase | 0.335 |
| NR-ER | 0.453 | NR-ER-LBD | 0.39 |
| NR-PPAR-gamma | 0.876 | SR-ARE | 0.868 |
| SR-ATAD5 | 0.726 | SR-HSE | 0.699 |
| SR-MMP | 0.722 | SR-p53 | 0.673 |