| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 30th, 2005 | 20 | Yes |
Popular Name: Venlafaxine Hydrochloride Venlafaxine Hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 93413-69-5 , 93413-69-5; 99300-78-4 , 99300-78-4 , 99300-78-4, 93413-69-5 [v , 99300-78-4, 93413-69-5 [venlafaxine] , [93413-69-5]
1-(2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl)cyclohexanol
1-[(1R)-2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-1-cyclohexanol hydrochloride
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
1-[2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol hydrochloride
1-[2-Dimethylamino-1-(4-methoxy-phenyl)-ethyl]-cyclohexanol
1-[2-dimethylamino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
1-{2-(dimethylamino)-1-[4-(methyloxy)phenyl]ethyl}cyclohexanol
93413-69-5; C07187; Venlafaxine
93413-69-5; D08670; Efectin (TN); Venlafaxine (INN)
99300-78-4; D00821; Effexor (TN); Venlafaxine hydrochloride (JAN/USAN)
CPD000469154; SAM001246572; VENLAFAXINE HCl
CPD000469154; SAM001246572; Venlafaxine hydrochloride
CPD000469154; VENLAFAXINE HCl; 93413-69-5
Cyclohexanol, 1-(2-(dimethylamino)-1-(4-methoxyphenyl)ethyl)-, (+-)-
Efectin;Efexor;Effexor;Trevilor;Venlafaxin;Venlafexine
INN); Venlafaxine Hydrochloride (FDA
N,N-dimethyl-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethylamine
| 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) | 3.81 | 7.34 | -35.59 | 2 | 3 | 1 | 34 | 278.416 | 5 | ↓ |
| Hi High (pH 8-9.5) | 3.81 | 5.04 | -4.2 | 1 | 3 | 0 | 33 | 277.408 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 2.30e-01 g/l | DrugBank-approved |
| MP | 217 | TCI |
| Target | 5-HT Receptor | Selleck Chemicals |
| mechanism | 5HT Uptake inhibitor | IBScreen Bioactives IBScreen Bioactives |
| Therapy | antidepressant | SMDC Iconix |
| biological_use | Antidepressant for the treatment of clinical depression and anxiety disorders | IBScreen Bioactives |
| Patent Database Links | EP0908186; EP0924205; EP1078637; EP1258253; EP1466889; EP1514559; EP1523981; EP1547650; EP1595535; EP1600156; EP1621193; EP1627639; EP1656938; EP1671628; EP1700616; EP1714641; EP1723957; EP1731142; EP1767217; EP1782813; EP1795196; EP1829539; EP1844769; EP | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01015v; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01015v; SALT: 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| mechanism | Serotonin-norepinephrine reuptake inhibitor (SNRI) | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA1A-3-E | Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic | Eukaryotes | 90 | 0.49 | Binding ≤ 10μM |
| Q63380-1-E | Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 640 | 0.43 | Binding ≤ 10μM |
| Q9WTR4-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 719 | 0.43 | Binding ≤ 10μM |
| SC6A2-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 581 | 0.44 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 9300 | 0.35 | Binding ≤ 10μM |
| SC6A4-3-E | Serotonin Transporter (cluster #3 Of 4), Eukaryotic | Eukaryotes | 52 | 0.51 | Binding ≤ 10μM |
| Q9WTR4-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 760 | 0.43 | Functional ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 210 | 0.47 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA1A_RAT | P43140 | Alpha-1a Adrenergic Receptor, Rat | 109 | 0.49 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 360 | 0.45 | Binding ≤ 1μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 385 | 0.45 | Binding ≤ 1μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 138 | 0.48 | Binding ≤ 1μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 210 | 0.47 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 27 | 0.53 | Binding ≤ 1μM |
| Q63380_RAT | Q63380 | Transporter, Rat | 640 | 0.43 | Binding ≤ 1μM |
| ADA1A_RAT | P43140 | Alpha-1a Adrenergic Receptor, Rat | 109 | 0.49 | Binding ≤ 10μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 7340 | 0.36 | Binding ≤ 10μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 360 | 0.45 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 138 | 0.48 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 1060 | 0.42 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 210 | 0.47 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 27 | 0.53 | Binding ≤ 10μM |
| Q63380_RAT | Q63380 | Transporter, Rat | 1400 | 0.41 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 3140 | 0.39 | Functional ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 100 | 0.49 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Adrenoceptors | |
| Dopamine clearance from the synaptic cleft | |
| G alpha (12/13) signalling events | |
| G alpha (q) signalling events | |
| Na+/Cl- dependent neurotransmitter transporters |
