UCSF

ZINC64548935

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 31 Yes

Popular Name: 8-[(1-isopropyl-4-piperidyl)oxy]-2-(4-pyridylmethyl)-3,4-dihydropyrazino[1,2-a]indol-1-one 8-[(1-isopropyl-4-piperidyl)oxy]…

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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) 2.27 11.89 -50.78 1 6 1 52 419.549 5 ↓
Hi High (pH 8-9.5) 2.27 9.69 -15.89 0 6 0 51 418.541 5 ↓
Lo Low (pH 4.5-6) 2.27 12.35 -85.23 2 6 2 53 420.557 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 6000 0.24 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 12 0.36 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 12 0.36 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 6000 0.24 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
G alpha (i) signalling events
Histamine receptors
Xenobiotics

Rings

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

No pre-computed analogs available. Try a structural similarity search.