| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 21 | Yes |
Popular Name: alpha-Naphthoflavone alpha-Naphthoflavone
Find On: PubMed — Wikipedia — Google
CAS Numbers: 604-59-1 , [604-59-1]
2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE
2-Phenyl-benzo[h]chromen-4-one
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 4.90 | 10.59 | -10.57 | 0 | 2 | 0 | 30 | 272.303 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 155 - 158 | Acros Organics |
| MP | 156 | TCI |
| M.P. | 156-159 C | Indofine |
| Melting_Point | 156-159? | Alfa-Aesar |
| Melting_Point | 156-159° | Alfa-Aesar |
| ALOGPS_SOLUBILITY | 8.71e-04 g/l | DrugBank-experimental |
| Purity | 95% | Fluorochem |
| APPEARANCE | Off white crystals | Indofine |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
| SOLUBILITY | Soluble in Methanol or Chloroform | Indofine |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 786 | 0.41 | Binding ≤ 10μM |
| AA2AR-3-E | Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic | Eukaryotes | 1320 | 0.39 | Binding ≤ 10μM |
| CP19A-3-E | Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 70 | 0.48 | Binding ≤ 10μM |
| PRKDC-1-E | DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4980 | 0.35 | Binding ≤ 10μM |
| CP1A1-1-E | Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 60 | 0.48 | ADME/T ≤ 10μM |
| CP1A2-1-E | Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6 | 0.55 | ADME/T ≤ 10μM |
| CP1B1-1-E | Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5 | 0.55 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 786 | 0.41 | Binding ≤ 1μM |
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 20 | 0.51 | Binding ≤ 1μM |
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 786 | 0.41 | Binding ≤ 10μM |
| AA2AR_RAT | P30543 | Adenosine A2a Receptor, Rat | 1320 | 0.39 | Binding ≤ 10μM |
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 20 | 0.51 | Binding ≤ 10μM |
| PRKDC_HUMAN | P78527 | DNA-dependent Protein Kinase, Human | 4980 | 0.35 | Binding ≤ 10μM |
| CP1A1_HUMAN | P04798 | Cytochrome P450 1A1, Human | 60 | 0.48 | ADME/T ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 49 | 0.49 | ADME/T ≤ 10μM |
| CP1B1_HUMAN | Q16678 | Cytochrome P450 1B1, Human | 5 | 0.55 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Adenosine P1 receptors | |
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| Cytosolic sensors of pathogen-associated DNA | |
| Endogenous sterols | |
| Estrogen biosynthesis | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events | |
| IRF3-mediated induction of type I IFN | |
| Methylation | |
| NGF-independant TRKA activation | |
| Nonhomologous End-joining (NHEJ) | |
| PPARA activates gene expression | |
| Processing of DNA ends prior to end rejoining | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
