UCSF

ZINC27201536

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 14th, 2009 29 Yes

Popular Name: N-isobutyl-2-methyl-N-[3-[4-[3-(4-pyridylmethylamino)propyl]piperazin-1-yl]propyl]propan-1-amine N-isobutyl-2-methyl-N-[3-[4-[3-(…

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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) 2.94 12.06 -178.06 4 5 3 42 406.683 14 ↓
Hi High (pH 8-9.5) 2.94 8.39 -48.1 2 5 1 39 404.667 14 ↓
Mid Mid (pH 6-8) 2.94 12.06 -178.47 4 5 3 42 406.683 14 ↓
Mid Mid (pH 6-8) 2.94 9.75 -90.2 3 5 2 40 405.675 14 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-6-O Plasmodium Falciparum (cluster #6 Of 22), Other Other 842 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 842 0.29 Functional ≤ 10μM

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