UCSF

ZINC26144100

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2009 38 No

Popular Name: N'-(8-chloropyrrolo[2,1-c]quinoxalin-4-yl)-N-[3-[(8-chloropyrrolo[2,1-c]quinoxalin-4-yl)amino]propyl N'-(8-chloropyrrolo[2,1-c]quinox…

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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) 6.79 16.81 -60.54 3 7 1 63 547.514 10 ↓
Lo Low (pH 4.5-6) 2.87 16.2 -106.45 3 7 2 63 548.522 10 ↓
Lo Low (pH 4.5-6) 6.79 17.12 -113.59 4 7 2 64 548.522 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 700 0.23 Functional ≤ 10μM
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 280 0.24 Functional ≤ 10μM
Z81135-3-O L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 4), Other Other 4950 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 4950 0.20 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1010 0.22 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 280 0.24 Functional ≤ 10μM

Rings

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

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