JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

Home
Compounds
ALA2413277

(3R,5S,7R,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]phenanthrene-3,7-diyl diacetate

ID: ALA2413277

Chembl Id: CHEMBL2413277

PubChem CID: 72206375

Max Phase: Preclinical

Molecular Formula: C46H64N2O5

Molecular Weight: 725.03

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]4[C@H](OC(C)=O)C[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)nc2ccccc12

Standard InChI: InChI=1S/C46H64N2O5/c1-7-30-26-48-21-18-31(30)22-41(48)44(51)36-25-33(47-40-11-9-8-10-35(36)40)13-12-27(2)37-14-15-38-43-39(17-20-46(37,38)6)45(5)19-16-34(52-28(3)49)23-32(45)24-42(43)53-29(4)50/h7-11,25,27,30-32,34,37-39,41-44,51H,1,12-24,26H2,2-6H3/t27-,30+,31+,32+,34-,37-,38+,39+,41+,42-,43+,44-,45+,46-/m1/s1

Standard InChI Key: FNOOLLROWQSNJG-FKCUBZLBSA-N

Alternative Forms

Parent:

ALA2413277
[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-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]

Associated Targets(Human)

WI-38 (2654 Activities)

Explore this target

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

Associated Targets(non-human)

Trypanosoma brucei brucei (13300 Activities)

Explore this target

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Leishmania mexicana mexicana (27 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: 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: 725.03	Molecular Weight (Monoisotopic): 724.4815	AlogP: 8.87	#Rotatable Bonds: 9
Polar Surface Area: 88.96	Molecular Species: BASE	HBA: 7	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.89	CX Basic pKa: 9.08	CX LogP: 7.62	CX LogD: 5.93
Aromatic Rings: 2	Heavy Atoms: 53	QED Weighted: 0.20	Np Likeness Score: 1.51

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