UCSF

ZINC01530649

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 14 Yes

Popular Name: Haloprogin Haloprogin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 777-11-7 , [777-11-7]

Other Names:

(3-Iod-2-propinyl)-(2,4,5-trichlorphenyl)ether

(3-Iod-2-propinyl)-(2,4,5-trichlorphenyl)ether; 2,4,5-Trichlorophenyl gamma-iodopropargil ether; 2,4,5-Trichlorophenyl iodopropargyl ether; 2,4,5-Trichlorophenyl-gamma-iodopropargyl ether; 3-Iodo-2-propynyl 2,4,5-trichlorophenyl ether; BRN 1976771; Benzen

1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene

1,2,4-trichloro-5-[(3-iodo-2-propynyl) oxy]benzene

1,2,4-Trichloro-5-[(3-iodo-2-propynyl)oxy]-benzene; 3-Iodo-2-propynyl 2,4,5-trichlorophenyl ether; 2,4,5-Trichlorophenyl iodopropargyl ether

2,4,5-Trichlorophenyl .gamma.-iodopropargil ether

2,4,5-Trichlorophenyl .gamma.-iodopropargyl ether

2,4,5-Trichlorophenyl gamma-iodopropargil ether

2,4,5-Trichlorophenyl iodopropargyl ether

2,4,5-Trichlorophenyl-gamma-iodopropargyl ether

3-Iodo-2-propynyl 2,4,5-trichlorophenyl ether

777-11-7

777-11-7; D00339; Haloprogin (JAN/USAN/INN); Halotex (TN)

777-11-7; Haloprogin; Prestwick_232

AC1L1G7Q

AC1Q3I91

Aloprogen

Benzene, 1,2,4-trichloro-5-((3-iodo-2-propynyl)oxy)-

Benzene, 1,2,4-trichloro-5-[(3-iodo-2-propynyl)oxy]-

Benzene,1,2,4-trichloro-5-[(3-iodo-2-propynyl)oxy]

BRN 1976771

C9H4Cl3IO

CHEBI:353862

CHEMBL1289

CID3561

component of Halotex

D00339

DAP001332

DB00793

DivK1c_000762

EINECS 212-286-6

Ether, 3-iodo-2-propynyl 2,4,5-trichlorophenyl

FDA

Haloprogin (FDA

Haloprogin (INN

Haloprogin (JAN/USAN/INN)

Haloprogin [USAN:INN:JAN]

Haloprogina

Haloprogina [INN-Spanish]

Haloprogine

Haloprogine [INN-French]

Haloproginum

Haloproginum [INN-Latin]

Halotex

Halotex (TN)

HMS502G04

IDI1_000762

INN

JAN

KBio1_000762

KBio2_002365

KBio2_004933

KBio2_007501

KBioSS_002369

LS-67855

M 1028

M-1028

M-1028 (Meiji)

MFCD00056358

MolPort-003-666-198

Mycanden

Mycilan

NCGC00181134-01

NINDS_000762

NSC 100071

NSC100071

Polik

Prestwick_232

Spectrum_001852

UNII-AIU7053OWL

USAN

USP)

WLN: I1UU2OR BG DG EG

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) 5.11 7.97 -4.15 0 1 0 9 361.393 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.01e-03 g/l DrugBank-approved
PUBCHEM_PATENT_ID EP0094329A1; EP0098743A1; EP0129284A2; EP0129285A2; EP0129285B1; EP0179277A1; EP0184629A2; EP0184629B1; EP0234781A2; EP0236452A1; EP0241050A2; EP0241050B1; EP0253901A1; EP0253901B1; EP0263206A1; EP0267617A1; EP0267617B1; EP0273202A2; EP0293567A1; EP029356 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GALE-1-E UDP-glucose 4-epimerase (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.63 Binding ≤ 10μM
Z50418-1-O Trypanosoma Brucei (cluster #1 Of 3), Other Other 300 0.65 ADME/T ≤ 10μM
Z80092-1-O CHO-K1 (Ovarian Cells) (cluster #1 Of 3), Other Other 600 0.62 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GALE_HUMAN Q14376 UDP-glucose 4-epimerase, Human 500 0.63 Binding ≤ 1μM
GALE_HUMAN Q14376 UDP-glucose 4-epimerase, Human 500 0.63 Binding ≤ 10μM
Z80092 Z80092 CHO-K1 (Ovarian Cells) 600 0.62 ADME/T ≤ 10μM
Z50418 Z50418 Trypanosoma Brucei 300 0.65 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Galactose catabolism

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