UCSF

ZINC27207728

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 14th, 2009 30 Yes

Popular Name: N-[3-[4-[3-[(4-chlorophenyl)methylamino]propyl]piperazin-1-yl]propyl]-N-isobutyl-2-methyl-propan-1-a N-[3-[4-[3-[(4-chlorophenyl)meth…

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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) 4.91 12.87 -87.19 3 4 2 24 439.132 14 ↓
Hi High (pH 8-9.5) 4.91 10.2 -46.85 2 4 1 26 438.124 14 ↓
Mid Mid (pH 6-8) 4.91 14.18 -178.93 4 4 3 29 440.14 14 ↓
Mid Mid (pH 6-8) 4.91 11.86 -90.1 3 4 2 28 439.132 14 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 41 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 40.6 0.34 Functional ≤ 10μM

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