UCSF

ZINC01530866

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 33 Yes

Popular Name: Halofantrine hydrochloride Halofantrine hydrochloride

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CAS Numbers: 36167-63-2 , 66051-63-6 , 69756-53-2 , [36167-63-2] , [69756-53-2]

Other Names:

(+-)-Halofantrine hydrochloride

(+-)-Halofantrine hydrochloride; 1,3-Dichloro-6-trifluoromethyl-9-(3-(dibutylamino)-1-hydroxypropyl)phenanthrene HCl; 1,3-Dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-9-phenanthrenemethanol hydrochloride; 1,3-Dichloro-alpha-(2-(dibutylamino)

(1)-Halofantrine

1,3-Dichloro-.alpha.-[2-(dibutylamino)ethyl]-6- (trifluoromethyl)-9-phenathrenemethanol

1,3-Dichloro-.alpha.-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-9-phenanthrene-methanol

1,3-Dichloro-6-trifluoromethyl-9-(3-(dibutylamino)-1-hydroxypropyl)phenanthrene HCl

1,3-Dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-9-phenanthrenemethanol hydrochloride

1,3-Dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)phenanthren-1-methanol hydrochloride

1-(1,3-Dichloro-6-trifluoromethyl-9-phenanthryl)-3-(di-n-butylamino)propanol hydrochloride

1-(1,3-dichloro-6-trifluoromethyl-9-phenanthryl)-3-di(n-butyl)aminopropanol HCl

106927-11-1

3-(Dibutylamino)-1-(1,3-dichloro-6-(trifluoromethyl)-phenanthren-9-yl)propan-1-ol

3-(Dibutylamino)-1-(1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl)propan-1-ol

3-(Dibutylamino)-1-(1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl)propan-1-ol hydrochloride

3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol

3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol hydrochloride

36167-63-2

36167-63-2; D02485; Halfan (TN); Halofantrine hydrochloride (USAN)

66051-63-6

69756-53-2

69756-53-2; C07634; Halofantrine

69756-53-2; D08033; Halofantrine (INN)

9-(3-(dibutylamino)-1-hydroxypropyl)-1,3-dichloro-6-(trifluoromethyl)phenanthrene hydrochloride

9-Phenanthrenemethanol, 1,3-dichloro-.alpha.-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-(1)

9-Phenanthrenemethanol, 1,3-dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-, hydrochloride

9-Phenanthrenemethanol, 1,3-dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-,hydrochloride

AB00514703

AC-481

AC1L1XMK

AC1L1XMN

AC1Q4K45

BPBio1_001366

BSPBio_001241

C26H30Cl2F3NO.HCl

CHEBI:252728

CHEMBL1107

CHEMBL1200901

CID37392

CID37393

D02485

DAP000953

DB01218

dl-WR 171669

EINECS 252-895-4

FT-0082696

Halfan

Halfan (TN)

Halofantrina [INN-Spanish]

Halofantrina [INN-Spanish];Halofantrine [Usan];Halofantrinum [INN-Latin]

Halofantrine

Halofantrine (BAN

Halofantrine HCl

Halofantrine Hydrochloride

Halofantrine hydrochloride (USAN)

Halofantrine Hydrochloride [USAN]

Halofantrine [Usan]

Halofantrino

Halofantrino [Spanish]

Halofantrinum [INN-Latin]

HMS1571O03

I14-2822

INN); Halofantrine HCl (FDA

INN); Halofantrine Hydrochloride (FDA

LS-102675

LS-187198

MFCD00866195

MFCD00879136

MLS002154111

MolPort-005-940-418

MolPort-005-942-171

NCGC00179250-01

NCI60_002593

Prestwick0_001031

Prestwick1_001031

Prestwick2_001031

Prestwick3_001031

SK&F-102866

SMR001233418

SPBio_003092

UNII-H77DL0Y630

UNII-Q2OS4303HZ

USAN)

WR 171,699

WR 171669

WR-171,669

WR-171669

WR-171699

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) 8.55 15.53 -45.38 2 2 1 25 501.44 11 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.11e-04 g/l DrugBank-approved
therap antimalarial MicroSource Spectrum
PUBCHEM_PATENT_ID EP0422097A1; EP0422097B1; EP0447164A1; EP0537947A1; EP0583439B1; EP0634996A1; EP0745066A1; EP0754045A1; EP0785924A1; EP0785924B1; EP0865434A1; EP0885014A1; EP0888352A1; EP0901368A1; EP0925308A2; EP0938306A1; EP0966285A1; EP0966481A2; EP0982404A1; EP102120 IBM Patent Data

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 6700 0.22 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 196 0.28 Functional ≤ 10μM
Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 9 0.34 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 196 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 194.98446 0.28 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 194.98446 0.28 Binding ≤ 10μM
Z80088 Z80088 CHO (Ovarian Cells) 196 0.28 Functional ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 196 0.28 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 9.3 0.34 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Voltage gated Potassium channels

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