| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 15th, 2007 | 19 | Yes |
3(2H)-Pyridazinone, 6-[4-(difluoromethoxy)-3-methoxyphenyl]- [CAS]; CPD000449313; SAM001247053
6-(4-Difluoromethoxy-3-Methoxy-Phenyl)-2h-Pyridazin-3-One
CPD000449313; 3(2H)-Pyridazinone, 6-[4-(difluoromethoxy)-3-methoxyphenyl]- [CAS]
| 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) | 1.95 | 3.07 | -12.5 | 1 | 5 | 0 | 64 | 268.219 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.40 | 1.22 | -48.8 | 0 | 5 | -1 | 67 | 267.211 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 9.93e-02 g/l | DrugBank-experimental |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 101260 | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 101260 | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PDE3A-1-E | Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic | Eukaryotes | 110 | 0.51 | Binding ≤ 10μM |
| PDE3B-1-E | Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic | Eukaryotes | 110 | 0.51 | Binding ≤ 10μM |
| PDE4A-1-E | Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic | Eukaryotes | 210 | 0.49 | Binding ≤ 10μM |
| PDE4B-1-E | Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic | Eukaryotes | 800 | 0.45 | Binding ≤ 10μM |
| PDE4C-1-E | Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic | Eukaryotes | 800 | 0.45 | Binding ≤ 10μM |
| PDE4D-1-E | Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic | Eukaryotes | 800 | 0.45 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PDE3A_HUMAN | Q14432 | Phosphodiesterase 3A, Human | 110 | 0.51 | Binding ≤ 1μM |
| PDE3B_HUMAN | Q13370 | Phosphodiesterase 3B, Human | 110 | 0.51 | Binding ≤ 1μM |
| PDE4A_RAT | P54748 | Phosphodiesterase 4A, Rat | 210 | 0.49 | Binding ≤ 1μM |
| PDE4A_HUMAN | P27815 | Phosphodiesterase 4A, Human | 800 | 0.45 | Binding ≤ 1μM |
| PDE4B_HUMAN | Q07343 | Phosphodiesterase 4B, Human | 800 | 0.45 | Binding ≤ 1μM |
| PDE4B_RAT | P14646 | Phosphodiesterase 4B, Rat | 210 | 0.49 | Binding ≤ 1μM |
| PDE4C_HUMAN | Q08493 | Phosphodiesterase 4C, Human | 800 | 0.45 | Binding ≤ 1μM |
| PDE4C_RAT | P14644 | Phosphodiesterase 4C, Rat | 210 | 0.49 | Binding ≤ 1μM |
| PDE4D_HUMAN | Q08499 | Phosphodiesterase 4D, Human | 390 | 0.47 | Binding ≤ 1μM |
| PDE4D_RAT | P14270 | Phosphodiesterase 4D, Rat | 210 | 0.49 | Binding ≤ 1μM |
| PDE3A_HUMAN | Q14432 | Phosphodiesterase 3A, Human | 110 | 0.51 | Binding ≤ 10μM |
| PDE3B_HUMAN | Q13370 | Phosphodiesterase 3B, Human | 110 | 0.51 | Binding ≤ 10μM |
| PDE4A_RAT | P54748 | Phosphodiesterase 4A, Rat | 210 | 0.49 | Binding ≤ 10μM |
| PDE4A_HUMAN | P27815 | Phosphodiesterase 4A, Human | 800 | 0.45 | Binding ≤ 10μM |
| PDE4B_HUMAN | Q07343 | Phosphodiesterase 4B, Human | 800 | 0.45 | Binding ≤ 10μM |
| PDE4B_RAT | P14646 | Phosphodiesterase 4B, Rat | 210 | 0.49 | Binding ≤ 10μM |
| PDE4C_HUMAN | Q08493 | Phosphodiesterase 4C, Human | 800 | 0.45 | Binding ≤ 10μM |
| PDE4C_RAT | P14644 | Phosphodiesterase 4C, Rat | 210 | 0.49 | Binding ≤ 10μM |
| PDE4D_HUMAN | Q08499 | Phosphodiesterase 4D, Human | 390 | 0.47 | Binding ≤ 10μM |
| PDE4D_RAT | P14270 | Phosphodiesterase 4D, Rat | 210 | 0.49 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| cGMP effects | |
| DARPP-32 events | |
| G alpha (s) signalling events | |
| PDE3B signalling |
