UCSF

ZINC03874463

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 16 No

Popular Name: 2,3-DICHLORO-5,8-DIHYDROXY-1,4-NAPHTHOQUINONE 2,3-DICHLORO-5,8-DIHYDROXY-1,4-N…

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CAS Numbers: 14918-65-5 , 14918-69-5

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) 2.35 3.13 -8.4 2 4 0 75 259.044 0 ↓
Mid Mid (pH 6-8) 2.35 4.1 -40.67 1 4 -1 77 258.036 0 ↓
Mid Mid (pH 6-8) 2.35 4.13 -38.29 1 4 -1 77 258.036 0 ↓

Vendor Notes

Note Type Comments Provided By
mp 196 - 199 MolMall (formerly Molecular Diversity Preservation International)
MP 201 TCI
therap apoptosis inducer, antiproliferative MicroSource Spectrum

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 49 0.64 Functional ≤ 10μM
Z80462-1-O SCLC (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 300 0.57 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 49 0.64 Functional ≤ 10μM
Z80462 Z80462 SCLC (Small Cell Lung Carcinoma Cells) 300 0.57 Functional ≤ 10μM

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