UCSF

ZINC14956507

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 30 Yes

Popular Name: (R)-6,7-dimethoxy-4-(3-(quinoxalin-2-yloxy)pyrrolidin-1-yl)quinazoline (R)-6,7-dimethoxy-4-(3-(quinoxal…

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CAS Number: 927691-21-2

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) 3.66 6.07 -11.11 0 8 0 83 403.442 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.08e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE10-1-E Phosphodiesterase 10A (cluster #1 Of 1), Eukaryotic Eukaryotes 64 0.34 Binding ≤ 10μM
PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 211 0.31 Binding ≤ 10μM
PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 273 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE10_HUMAN Q9Y233 Phosphodiesterase 10A, Human 4 0.39 Binding ≤ 1μM
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 211 0.31 Binding ≤ 1μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 273 0.31 Binding ≤ 1μM
PDE10_HUMAN Q9Y233 Phosphodiesterase 10A, Human 4 0.39 Binding ≤ 10μM
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 211 0.31 Binding ≤ 10μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 273 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
cGMP effects
G alpha (s) signalling events
PDE3B signalling

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