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Compounds
ALA2372413

GNF-Pf-3790

ID: ALA2372413

Chembl Id: CHEMBL2372413

PubChem CID: 6323519

Max Phase: Preclinical

Molecular Formula: C64H117N11O12S

Molecular Weight: 1264.77

Molecule Type: Protein

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](SC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

Standard InChI: InChI=1S/C64H117N11O12S/c1-27-28-29-41(16)52(76)51-56(80)68-49(39(12)13)61(85)75(25)64(88-26)63(87)70(20)45(31-35(4)5)55(79)67-48(38(10)11)60(84)69(19)44(30-34(2)3)54(78)65-42(17)53(77)66-43(18)57(81)71(21)46(32-36(6)7)58(82)72(22)47(33-37(8)9)59(83)73(23)50(40(14)15)62(86)74(51)24/h34-52,64,76H,27-33H2,1-26H3,(H,65,78)(H,66,77)(H,67,79)(H,68,80)/t41-,42+,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-,64-/m1/s1

Standard InChI Key: FPSOUMKPFTYXLL-MMVLRTQDSA-N

Alternative Forms

Parent:

ALA2372413
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-methylsulfanyl-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,

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: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Protein	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: 1264.77	Molecular Weight (Monoisotopic): 1263.8604	AlogP:	#Rotatable Bonds:
Polar Surface Area:	Molecular Species:	HBA:	HBD:
#RO5 Violations:	HBA (Lipinski):	HBD (Lipinski):	#RO5 Violations (Lipinski):
CX Acidic pKa:	CX Basic pKa:	CX LogP:	CX LogD:
Aromatic Rings:	Heavy Atoms:	QED Weighted:	Np Likeness Score:

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