UCSF

ZINC19204597

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2008 27 Yes

Popular Name: Allocryptopine Allocryptopine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 24240-04-8 , 485-91-6 , [24240-04-8] , [48216-02-0] , [485-91-6]

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) 2.70 7.84 -11.18 0 6 0 57 369.417 2 ↓

Vendor Notes

Note Type Comments Provided By
biological_source Alkaloid from a wide variety of genera in the Fumariaceae ( Corydalis, Dactylicapnos ), Papaveraceae ( Argemone, Bocconia, Eschscholtzia, Glaucium, Hunnemannia, Hylomecon, Macl ZereneX Building Blocks
biological_use Antiarrhythmic IBScreen Bioactives
biological_use Antihypertensive agent IBScreen Bioactives IBScreen Bioactives
biological_use Cardiac inhibitor IBScreen Bioactives
PUBCHEM_PATENT_ID EP0326627A1; EP0326628A1; EP0379623A1; US4683133; US4735945; US4737503; US4769452; US4816462; US4818533; US4970212 IBM Patent Data
biological_use Muscle relaxant IBScreen Bioactives
mechanism Potassium outward current inducer ZereneX Building Blocks
mechanism Potassium outward current inducer IBScreen Bioactives
biological_use Respiratory stimulant IBScreen Bioactives
Patent Database Links US2006154947; WO2006032380 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 5080 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 5080 0.27 Functional ≤ 10μM

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