| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 15th, 2005 | 14 | Yes |
Popular Name: DOV-21947 DOV-21947
Find On: PubMed — Wikipedia — Google
CAS Numbers: 410074-74-7 , 86215-36-3
1-(3,4-Dichloro-phenyl)-3-aza-bicyclo[3.1.0]hexane HCl
1-(3,4-Dichlorophenyl)-3-aza-bicyclo[3.1.0]hexane hydrochloride
1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
410074-74-7; Amitifadine hydrochloride (USAN); D10089
| 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) | 3.52 | 6.98 | -45.38 | 2 | 1 | 1 | 17 | 229.13 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 10000 | 0.50 | Binding ≤ 10μM |
| Q63380-1-E | Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 88 | 0.71 | Binding ≤ 10μM |
| SC6A2-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 63 | 0.72 | Binding ≤ 10μM |
| SC6A2-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 72 | 0.71 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 79 | 0.71 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 96 | 0.70 | Binding ≤ 10μM |
| SC6A4-3-E | Serotonin Transporter (cluster #3 Of 4), Eukaryotic | Eukaryotes | 20 | 0.77 | Binding ≤ 10μM |
| SC6A4-3-E | Serotonin Transporter (cluster #3 Of 4), Eukaryotic | Eukaryotes | 27 | 0.76 | Binding ≤ 10μM |
| CP2D6-3-E | Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 7000 | 0.52 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 251 | 0.66 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 380 | 0.64 | Binding ≤ 1μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 20 | 0.77 | Binding ≤ 1μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 27 | 0.76 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 12 | 0.79 | Binding ≤ 1μM |
| Q63380_RAT | Q63380 | Transporter, Rat | 88 | 0.71 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 380 | 0.64 | Binding ≤ 10μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 251 | 0.66 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 10000 | 0.50 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 20 | 0.77 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 12 | 0.79 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 27 | 0.76 | Binding ≤ 10μM |
| Q63380_RAT | Q63380 | Transporter, Rat | 88 | 0.71 | Binding ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 7000 | 0.52 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Dopamine clearance from the synaptic cleft | |
| Fatty acids | |
| Miscellaneous substrates | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Voltage gated Potassium channels | |
| Xenobiotics |
