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Compounds
ALA3214580

ID: ALA3214580

Max Phase: Preclinical

Molecular Formula: C25H21N5O5

Molecular Weight: 471.47

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: COCCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21

Standard InChI: InChI=1S/C25H21N5O5/c1-15-5-3-8-30-21(15)27-23-18(25(30)32)11-17(13-26)22(29(23)9-4-10-33-2)28-24(31)16-6-7-19-20(12-16)35-14-34-19/h3,5-8,11-12H,4,9-10,14H2,1-2H3/b28-22+

Standard InChI Key: FFXHXZYJONERMP-XAYXJRQQSA-N

Associated Targets(Human)

Prelamin-A/C 36751 Activities

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

Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities

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

Lysine-specific demethylase 4D-like 40243 Activities

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

Caspase-7 3146 Activities

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

Aldehyde dehydrogenase 1A1 77053 Activities

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

Alpha-galactosidase A 5444 Activities

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

Caspase-1 6235 Activities

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

Lysosomal alpha-glucosidase 35701 Activities

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

DNA polymerase beta 23632 Activities

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

Associated Targets(non-human)

Beta-lactamase AmpC 62480 Activities

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

Plasmodium falciparum 966862 Activities

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

Properties

Molecular Weight: 471.47	Molecular Weight (Monoisotopic): 471.1543	AlogP: 2.34	#Rotatable Bonds: 5
Polar Surface Area: 120.21	Molecular Species: NEUTRAL	HBA: 9	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 10	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa: 2.49	CX LogP: 1.66	CX LogD: 1.66
Aromatic Rings: 4	Heavy Atoms: 35	QED Weighted: 0.32	Np Likeness Score: -1.69

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays