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Compounds
ALA2413081

(3R,5R,8R,9S,10S,13R,14S,17R)-17-((R)-4-(4-((R)-hydroxy((2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)quinolin-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate

ID: ALA2413081

Chembl Id: CHEMBL2413081

PubChem CID: 72206374

Max Phase: Preclinical

Molecular Formula: C44H62N2O3

Molecular Weight: 666.99

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)nc2ccccc12

Standard InChI: InChI=1S/C44H62N2O3/c1-6-29-26-46-22-19-30(29)23-41(46)42(48)36-25-32(45-40-10-8-7-9-34(36)40)13-11-27(2)37-15-16-38-35-14-12-31-24-33(49-28(3)47)17-20-43(31,4)39(35)18-21-44(37,38)5/h6-10,25,27,29-31,33,35,37-39,41-42,48H,1,11-24,26H2,2-5H3/t27-,29+,30+,31-,33-,35+,37-,38+,39+,41+,42-,43+,44-/m1/s1

Standard InChI Key: FRBROEUUVRVANY-CZUBXRMISA-N

Alternative Forms

Parent:

ALA2413081
[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Associated Targets(Human)

WI-38 (2654 Activities)

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

Associated Targets(non-human)

Trypanosoma brucei brucei (13300 Activities)

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

Plasmodium falciparum (966862 Activities)

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

Leishmania mexicana mexicana (27 Activities)

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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: 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: 666.99	Molecular Weight (Monoisotopic): 666.4760	AlogP: 9.32	#Rotatable Bonds: 8
Polar Surface Area: 62.66	Molecular Species: BASE	HBA: 5	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.89	CX Basic pKa: 9.08	CX LogP: 8.49	CX LogD: 6.80
Aromatic Rings: 2	Heavy Atoms: 49	QED Weighted: 0.22	Np Likeness Score: 1.53

References

1. Leverrier A, Bero J, Frédérich M, Quetin-Leclercq J, Palermo J.. (2013) Antiparasitic hybrids of Cinchona alkaloids and bile acids., 66 [PMID:23816880] [10.1016/j.ejmech.2013.06.004]

Source

Source(1):

Scientific Literature