UCSF

ZINC36378506

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2009 25 Yes

Popular Name: amodiaquine dihydrochloride amodiaquine dihydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 6398-98-7, 69-44-3 [anhyd , 6398-98-7, 69-44-3 [anhydrous], 86-42-0 [amodiaquine]

Other Names:

CAMOQUIN

DNC008784

ISOQUINE

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) 5.29 8.78 -78.63 4 4 2 51 357.885 6 ↓
Hi High (pH 8-9.5) 5.29 9.02 -33.48 2 4 0 52 355.869 6 ↓

Vendor Notes

Note Type Comments Provided By
Therapy antimalarial SMDC MicroSource

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 3900 0.30 Binding ≤ 10μM
CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 7000 0.29 ADME/T ≤ 10μM
Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 6 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 3900 0.30 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 11.6 0.44 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 17.6 0.43 Functional ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 7000 0.29 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
Miscellaneous substrates
Voltage gated Potassium channels
Xenobiotics

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

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