UCSF

ZINC40393351

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 6th, 2010 34 Yes

Popular Name: (2R)-2-[(8S)-8-[2-(3,4-dimethylphenyl)ethyl]-3-ethyl-1-methoxy-6,8-dihydro-5H-imidazo[1,5-a]pyrazin- (2R)-2-[(8S)-8-[2-(3,4-dimethylp…

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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) 4.76 11.76 -30.91 2 6 1 61 461.63 8 ↓
Hi High (pH 8-9.5) 4.76 10.76 -13.51 1 6 0 59 460.622 8 ↓
Mid Mid (pH 6-8) 4.76 11.6 -41.31 2 6 1 61 461.63 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OX1R-1-E Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.34 Functional ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OX1R_HUMAN O43613 Orexin Receptor 1, Human 5 0.34 Functional ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 4 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Orexin and neuropeptides FF and QRFP bind to their respective receptors

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

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