UCSF

ZINC40440183

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 29 Yes

Popular Name: 6,8-dimethyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-morpholino-chromen-4-one 6,8-dimethyl-7-[2-(4-methylpiper…

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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) -0.99 5.28 -71.36 2 7 2 63 403.523 4 ↓
Hi High (pH 8-9.5) 2.60 4.74 -10.81 0 7 0 58 401.507 5 ↓
Mid Mid (pH 6-8) 2.60 7.11 -44.57 1 7 1 60 402.515 5 ↓
Mid Mid (pH 6-8) -0.99 5.08 -77.51 2 7 2 63 403.523 4 ↓
Mid Mid (pH 6-8) -0.99 2.92 -29.13 1 7 1 61 402.515 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2Y12_HUMAN Q9H244 Purinergic Receptor P2Y12, Human 1400 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ADP signalling through P2Y purinoceptor 12
G alpha (i) signalling events
P2Y receptors

Rings

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

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