UCSF

ZINC01575722

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 12 Yes

Popular Name: 1,4-dichloronaphthalene 1,4-dichloronaphthalene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1825-31-6 , [1825-31-6]

Other Names:

MFCD00152414

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) 4.41 7.61 -2.8 0 0 0 0 197.064 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 63 - 65 Enamine Building Blocks
MP 63...65 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1A2-2-E Cytochrome P450 1A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 2300 0.66 ADME/T ≤ 10μM
CP2A5-2-E Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic Eukaryotes 5500 0.61 ADME/T ≤ 10μM
CP2A6-5-E Cytochrome P450 2A6 (cluster #5 Of 5), Eukaryotic Eukaryotes 2500 0.65 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 2300 0.66 ADME/T ≤ 10μM
CP2A5_MOUSE P20852 Cytochrome P450 2A5, Mouse 5495.40874 0.61 ADME/T ≤ 10μM
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 2500 0.65 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2
CYP2E1 reactions
Methylation
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Xenobiotics

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

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