UCSF

ZINC05525670

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2006 23 Yes

Popular Name: (4-chlorophenyl)[4-(2,4-dichlorophenyl)-1-methyltetrahydro-1H-pyrrol-3-yl]methanone (4-chlorophenyl)[4-(2,4-dichloro…

Find On: PubMed — Wikipedia — Google

CAS Number: 338750-34-8

Other Names:

MFCD01443641

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) 5.28 12.16 -50.05 1 2 1 22 369.699 3 ↓
Mid Mid (pH 6-8) 5.28 9.47 -8.69 0 2 0 20 368.691 3 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 79 - 80 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 1260 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 1260 0.36 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% )