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Compounds
ALA2308884

GNF-Pf-1439

ID: ALA2308884

Chembl Id: CHEMBL2308884

PubChem CID: 71718521

Max Phase: Preclinical

Molecular Formula: C21H24O9

Molecular Weight: 420.41

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cccc2c1[C@@H](OC)[C@@]13O[C@]1(C2=O)[C@H](O)[C@@H](C)[C@](O)(C(=O)[C@@H]1O[C@H]1C)[C@H]3O

Standard InChI: InChI=1S/C21H24O9/c1-8-14(22)20-15(23)10-6-5-7-11(27-3)12(10)17(28-4)21(20,30-20)18(25)19(8,26)16(24)13-9(2)29-13/h5-9,13-14,17-18,22,25-26H,1-4H3/t8-,9+,13-,14-,17-,18-,19+,20+,21+/m1/s1

Standard InChI Key: WWNXYRCJJRRWAQ-UUYIBEJGSA-N

Alternative Forms

Parent:

ALA2308884
(1R,9R,10R,11R,12R,13R,14R)-11,12,14-trihydroxy-7,9-dimethoxy-13-methyl-12-[(2R,3S)-3-methyloxirane-2-carbonyl]-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-2-one

Associated Targets(Human)

Huh-7 (12904 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: Yes	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 420.41	Molecular Weight (Monoisotopic): 420.1420	AlogP: -0.45	#Rotatable Bonds: 4
Polar Surface Area: 138.35	Molecular Species: NEUTRAL	HBA: 9	HBD: 3
#RO5 Violations: 0	HBA (Lipinski): 9	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.65	CX Basic pKa:	CX LogP: -0.14	CX LogD: -0.14
Aromatic Rings: 1	Heavy Atoms: 30	QED Weighted: 0.55	Np Likeness Score: 1.51

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

Source(1):

Novartis Malaria Screening