UCSF

ZINC29134439

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 32 Yes

Popular Name: [(1R)-2-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-pyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-1-m [(1R)-2-[4-[(4-fluoro-2-methyl-1…

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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) 2.78 7.84 -55.82 4 9 1 118 442.471 8 ↓
Mid Mid (pH 6-8) 2.78 7.5 -18.75 3 9 0 117 441.463 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 9700 0.22 ADME/T ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 2100 0.25 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 510 0.28 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2CJ_HUMAN P33261 Cytochrome P450 2C19, Human 2100 0.25 ADME/T ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 9700 0.22 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 1600 0.25 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
CYP2E1 reactions
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Xenobiotics

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

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