UCSF

ZINC01724347

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 14 No

Popular Name: 2,2,3',5'-Tetrachloroacetanilide; Acetamide, 2,2-dichloro-N-(3,5-dichlorophenyl)-; Acetanilide, 2,2,3',5'-tetrachloro-; BRN 2939957; LS-10832; NSC 80148 2,2,3',5'-Tetrachloroacetanilide…

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Other Names:

MFCD00032782

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) 3.59 5.66 -6.66 1 2 0 29 272.946 2 ↓
Hi High (pH 8-9.5) 3.77 4.07 -30.05 0 2 -1 35 271.938 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 4400 0.54 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 4530 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 4400 0.54 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 4530 0.53 Functional ≤ 10μM

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