UCSF

ZINC66074190

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 45 No

Popular Name: 4-[8-amino-1-(8-fluoro-2-phenyl-7-quinolyl)imidazo[1,5-a]pyrazin-3-yl]-N-(1H-benzimidazol-2-yl)cyclo 4-[8-amino-1-(8-fluoro-2-phenyl-…

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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) 5.63 16.1 -25.93 4 9 0 130 596.67 4 ↓
Lo Low (pH 4.5-6) 5.63 16.57 -52.8 5 9 1 131 597.678 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IGF1R-1-E Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.26 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 9800 0.16 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IGF1R_HUMAN P08069 Insulin-like Growth Factor I Receptor, Human 6 0.26 Binding ≤ 1μM
IGF1R_HUMAN P08069 Insulin-like Growth Factor I Receptor, Human 6 0.26 Binding ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 9800 0.16 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
IRS-related events triggered by IGF1R
SHC-related events triggered by IGF1R
Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Xenobiotics

Rings

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

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