UCSF

ZINC01383077

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 16th, 2004 24 Yes

Popular Name: 3-[3-(trifluoromethyl)phenyl]-5H-indeno[1,2-c]pyridazin-5-one 3-[3-(trifluoromethyl)phenyl]-5H…

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CAS Number: 147508-50-7

Other Names:

MFCD00793594

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) 4.55 3.38 -11.25 0 3 0 42 326.277 2 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 232 - 235 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 280 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_RAT P19643 Monoamine Oxidase B, Rat 280 0.38 Binding ≤ 1μM
AOFB_RAT P19643 Monoamine Oxidase B, Rat 280 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2

Rings

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

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