UCSF

ZINC00006156

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 19 No

Popular Name: MODAFINIL MODAFINIL

Find On: PubMed — Wikipedia — Google

CAS Numbers: 112111-43-0 , 68693-11-8

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 1.22 4.11 -17.73 2 3 0 60 273.357 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.22e-01 g/l DrugBank-approved
Therapy analeptic SMDC Iconix
PUBCHEM_PATENT_ID EP0462004A2; EP0462004B1; EP0547952A1; EP0547952B1; EP0594507A1; EP0690747B1; EP0705099A1; EP0706512A1; EP0706512B1; EP0731698A1; EP0731698B1; EP0911039A2; EP0966962A1; US5180745; US5281607; US5391576; US5401776; US5612379; US5618845; US5719168; US5795909 IBM Patent Data
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP06607m; NCC_CONTROLLED_SUBSTANCE : DEA SCHEDULE 4 NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP06607m NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 3260 0.40 Binding ≤ 10μM
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 3800 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 3260 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
Na+/Cl- dependent neurotransmitter transporters

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