GNF-Pf-1231

ID: ALA2079780

Chembl Id: CHEMBL2079780

PubChem CID: 70695269

Max Phase: Preclinical

Molecular Formula: C41H69NaO12

Molecular Weight: 755.00

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: GNF-Pf-1231 | GNF-Pf-1231|CHEMBL2079780

Canonical SMILES:  CO[C@H]1[C@@H](C)[C@@H]([C@H](C)C2O[C@@]3(CC[C@@](C)([C@H]4CC[C@@](C)([C@@H]5O[C@@H]([C@H]6O[C@](C)(O)[C@H](C)C[C@@H]6C)C[C@@H]5C)O4)O3)C[C@H](O)[C@@H]2C)O[C@@](O)([C@H](C)C(=O)[O-])[C@H]1C.[Na+]

Standard InChI:  InChI=1S/C41H70O12.Na/c1-20-17-22(3)39(11,45)50-31(20)29-18-21(2)35(48-29)38(10)14-13-30(49-38)37(9)15-16-40(53-37)19-28(42)23(4)32(51-40)24(5)33-25(6)34(47-12)26(7)41(46,52-33)27(8)36(43)44;/h20-35,42,45-46H,13-19H2,1-12H3,(H,43,44);/q;+1/p-1/t20-,21-,22+,23-,24+,25-,26-,27+,28-,29+,30+,31-,32?,33+,34-,35+,37-,38-,39-,40+,41+;/m0./s1

Standard InChI Key:  CPFAJMOABNHQTP-CFSXMIRQSA-M

Associated Targets(Human)

Huh-7 (12904 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 755.00Molecular Weight (Monoisotopic): 754.4867AlogP: 5.27#Rotatable Bonds: 8
Polar Surface Area: 162.60Molecular Species: ACIDHBA: 11HBD: 4
#RO5 Violations: 3HBA (Lipinski): 12HBD (Lipinski): 4#RO5 Violations (Lipinski): 3
CX Acidic pKa: 4.08CX Basic pKa: CX LogP: 5.89CX LogD: 2.78
Aromatic Rings: 0Heavy Atoms: 53QED Weighted: 0.25Np Likeness Score: 2.15

References

1. Plouffe D, Brinker A, McNamara C, Henson K, Kato N, Kuhen K, Nagle A, Adrián F, Matzen JT, Anderson P, Nam TG, Gray NS, Chatterjee A, Janes J, Yan SF, Trager R, Caldwell JS, Schultz PG, Zhou Y, Winzeler EA..  (2008)  In silico activity profiling reveals the mechanism of action of antimalarials discovered in a high-throughput screen.,  105  (26): [PMID:18579783] [10.1073/pnas.0802982105]

Source