UCSF

ZINC34894471

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2009 32 Yes

Popular Name: N-[3-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-2,5-dimethyl-pyrr N-[3-[[[(1S,9aR)-2,3,4,6,7,8,9,9…

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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) 5.07 13.56 -72.13 4 5 2 51 454.062 5 ↓
Hi High (pH 8-9.5) 5.07 14.85 -110.7 4 5 2 54 454.062 5 ↓
Hi High (pH 8-9.5) 4.89 13.36 -73.94 4 5 2 48 454.062 6 ↓
Hi High (pH 8-9.5) 5.07 13.05 -48.11 2 5 0 48 452.046 5 ↓
Lo Low (pH 4.5-6) 5.07 14.93 -171.96 5 5 3 56 455.07 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 71 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 53.4 0.32 Functional ≤ 10μM

Rings

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

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