UCSF

ZINC26144702

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2009 20 Yes

Popular Name: (4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c]quinoxalin-5-one (4aR)-9-chloro-8-(trifluoromethy…

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Download: MOL2 SDF SMILES Flexibase

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) 1.79 2.56 -53.33 3 4 1 49 306.695 1 ↓
Hi High (pH 8-9.5) 1.79 1.16 -6.93 2 4 0 44 305.687 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.56 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 25 0.53 Binding ≤ 10μM
5HT2C-2-E 5-hydroxytryptamine Receptor 2C (cluster #2 Of 2), Eukaryotic Eukaryotes 19 0.54 Functional ≤ 10μM
5HT2C-2-E 5-hydroxytryptamine Receptor 2C (cluster #2 Of 2), Eukaryotic Eukaryotes 136 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 84 0.50 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 84 0.50 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 136 0.48 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Serotonin receptors

Rings

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