UCSF

ZINC00009342

Annotations

Vendors

Physical Representations

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) 3.27 -0.56 -36.83 3 3 1 44 264.389 4
Hi High (pH 8-9.5) -0.92 10.74 -32.2 1 4 1 46 391.516 6

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.40e+00 g/l DrugBank-approved
Target 5-HT Receptor Selleck Chemicals
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Indications antidepressant KeyOrganics Bioactives
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 60 0.53 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 1160 0.44 Functional ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.50 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 60 0.53 Binding ≤ 1μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 60 0.53 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 1160 0.44 Functional ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 180 0.50 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (12/13) signalling events
G alpha (q) signalling events

Analogs ( Draw Identity 99% 90% 80% 70% )