UCSF

ZINC00000365

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 19 Yes

Popular Name: Hexylcaine Hexylcaine

Find On: PubMed — Wikipedia — Google

CAS Number: 532-76-3

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) 4.16 9.32 -39.71 2 3 1 43 262.373 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 9.71e-03 g/l DrugBank-approved
PUBCHEM_PATENT_ID EP0126684A2; EP0126684B1; EP0212959A2; EP0212959B1; EP0218446A2; EP0218446B1; EP0219207A2; EP0219207B1; EP0219208A2; EP0219208B1; EP0227494A1; EP0227494B1; EP0351897A2; EP0362321B1; EP0386960A2; EP0416575A3; EP0424042A1; EP0424042B1; EP0424043A1; EP042404 IBM Patent Data
PUBCHEM_PATENT_ID EP0401903A2; US3991755; US4312865; US4417576; US4423725 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM
SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM
SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 7000 0.38 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 7000 0.38 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 7000 0.38 Binding ≤ 10μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 7000 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interaction between L1 and Ankyrins

Rings

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