Inhibitor information
- Natural Products
- NACP100106
- Molecular Formula
- C59H64N3O6-
- Molecular Weight
- 910.48006034791 g/mol
- Structure
-
- IUPAC Name
- 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[11-[2-(2-hydroxyethyl)-5-(2-phenylethyl)phenyl]-9-methyl-3-oxo-undec-4-enyl]phenoxy]ethyl]phenyl]-BLAH-10-one
- InChI
- InChI=1S/C59H64N3O6/c1-40(15-22-46-35-42(18-23-45(46)30-33-63)17-16-41-10-5-3-6-11-41)9-4-2-7-13-49(64)25-19-43-21-28-56(66)58(37-43)68-34-31-44-20-27-55(65)53(36-44)52-39-57(67)51-29-32-62-54(51)14-8-12-47-38-48(59(60)61)24-26-50(47)52/h3,5-7,10-11,13,18,20-21,23-24,26-29,32,35-38,40,52,59,63,65-66H,2,4,9,14-17,19,22,25,30-31,33-34,39,60-61H2,1H3/q-1
- InChI Key
- PAONZNCUTVJQAI-UHFFFAOYSA-N
- SMILES
- O=C(C=CCCCC(C)CCC1=CC(=CC=C1CCO)CCC=2C=CC=CC2)CCC3=CC=C(O)C(OCCC4=CC=C(O)C(=C4)C5C6=CC=C(C=C6C#CCC7=NC=C[C-]7C(=O)C5)C(N)N)=C3
- CAS
- SuperClass
- NaN
- Class
- NaN
- SubClass
- NaN
- Source
- CNP0122810
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 68 | Ring Count | 7 |
| Heteroatom Count | 9 | Rotatable Bond Count | 22 |
| Hydrogen Bond Acceptor Count | 9 | Hydrogen Bond Donor Count | 5 |
| Topological Polar Surface Area | 168.99 | LogP | 8.945 |
| LogS | -6.038 | LogD | 5.439 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 1.0 | Pgp substrate | 0.996 |
| HIA | 0.074 | F20 % | 0.086 |
| F30 % | 0.001 | Caco-2 | -6.091 |
| MDCK | -5.608 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 102.06 |
| VD | 1.36 | Fu | 2.988 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.258 | CYP1A2 substrate | 0.338 |
| CYP2A6 substrate | 0.296 | CYP2B6 substrate | 0.522 |
| CYP2C19 inhibitor | 0.283 | CYP2C19 substrate | 0.721 |
| CYP2C8 substrate | 0.873 | CYP2C9 inhibitor | 0.075 |
| CYP2C9 substrate | 0.036 | CYP2D6 inhibitor | 0.582 |
| CYP2D6 substrate | 0.742 | CYP2E1 substrate | 0.385 |
| CYP3A4 inhibitor | 0.903 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.065 | CL | 5.308 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.931 | Hepatotoxicity | 0.017 |
| Mutagenicity | 0.065 | Rat Oral Acute Toxicity | 0.969 |
| FDAMDD | 0.997 | Skin Sensitization | 0.611 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.1 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.165 | IGC50 | 7.543 |
| LC50FM | -3.232 | LC50DM | 7.405 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.406 | NR-AR-LBD | 0.802 |
| NR-AhR | 0.596 | NR-Aromatase | 0.98 |
| NR-ER | 0.858 | NR-ER-LBD | 0.929 |
| NR-PPAR-gamma | 0.959 | SR-ARE | 0.851 |
| SR-ATAD5 | 0.881 | SR-HSE | 0.927 |
| SR-MMP | 0.869 | SR-p53 | 0.846 |