UCSF

ZINC00155697

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2005 22 Yes

Popular Name: Cinchonidine Cinchonidine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 118-10-5 , 485-71-2 , 524-57-2 , 524-61-8 , [485-71-2]

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) 3.03 7.89 -43.61 2 3 1 38 295.406 3 ↓
Lo Low (pH 4.5-6) 3.03 8.33 -90.3 3 3 2 39 296.414 3 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 200 - 203 Acros Organics
Melting_Point 201-206? Alfa-Aesar
Melting_Point 201-206° Alfa-Aesar
MP 206 TCI
Purity 98% Fluorochem
Target Antifection Selleck Chemicals
Therapy antimalarial SMDC Pharmakon
PUBCHEM_PATENT_ID EP0000745A1; EP0001108A1; EP0003893A1; EP0004904A1; EP0007116A1; EP0007996A1; EP0008833A1; EP0009560A1; EP0009874A1; EP0010739A1; EP0011854A1; EP0012722A1; EP0013560A1; EP0013561A1; EP0014929A1; EP0017080A2; EP0017705A1; EP0022504A1; EP0025192A2; EP002631 IBM Patent Data
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H332: Harmful if inhaled; H312: Harmful in contact with skin Acros Organics
Target Others Selleck Chemicals
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P304 + P340: IF INHALED: R Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 380 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 290 0.42 Functional ≤ 10μM

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