UCSF

ZINC00000999

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 16 No

Popular Name: 7-(2-Chloroethyl)theophylline 7-(2-Chloroethyl)theophylline

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CAS Number: 5878-61-5

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) 0.67 6.43 -11.29 0 6 0 62 242.666 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 122 - 127 Acros Organics
H phrase H302: Harmful if swallowed Acros Organics
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
Therapy Useful intermediate for preparation of theophylline derivatives SMDC MicroSource
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 8000 0.45 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4230 0.47 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5390 0.46 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 8000 0.45 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 4230 0.47 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 5390 0.46 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1390 0.51 Binding ≤ 10μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 4500 0.47 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events
G alpha (s) signalling events
NGF-independant TRKA activation

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

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