UCSF

ZINC01382388

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 16th, 2004 21 Yes

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

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CAS Number: 147508-54-1

Other Names:

MFCD00232446

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) 4.33 1.06 -10.23 0 3 0 42 292.725 1 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 231 - 233 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 900 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_RAT P19643 Monoamine Oxidase B, Rat 900 0.40 Binding ≤ 1μM
AOFB_RAT P19643 Monoamine Oxidase B, Rat 900 0.40 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% )