UCSF

ZINC26144721

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2009 42 No

Popular Name: 8-chloro-N-[3-[4-[3-[(8-chloropyrrolo[2,1-c]quinoxalin-4-yl)amino]propyl]piperazin-1-yl]propyl]pyrro 8-chloro-N-[3-[4-[3-[(8-chloropy…

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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) 6.68 16.25 -56.78 3 8 1 66 602.594 10 ↓
Hi High (pH 8-9.5) 6.68 13.93 -16.15 2 8 0 65 601.586 10 ↓

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 640 0.21 Functional ≤ 10μM
Z81135-3-O L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 4), Other Other 4010 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 4010 0.18 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 280 0.22 Functional ≤ 10μM

Rings

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

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