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Compounds
ALA3214450

ID: ALA3214450

Max Phase: Preclinical

Molecular Formula: C24H31N3O4

Molecular Weight: 425.53

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: Cc1ccc(CNC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)cc1

Standard InChI: InChI=1S/C24H31N3O4/c1-16-2-4-17(5-3-16)15-26-24(30)19-8-6-18(7-9-19)14-25-20-21(23(29)22(20)28)27-10-12-31-13-11-27/h2-5,18-19,25H,6-15H2,1H3,(H,26,30)

Standard InChI Key: IBDDNQWSLXFQLH-UHFFFAOYSA-N

Associated Targets(Human)

15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities

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

ATPase family AAA domain-containing protein 5 122566 Activities

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

Flap endonuclease 1 12055 Activities

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

Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities

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

TAR DNA-binding protein 43 40113 Activities

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

Associated Targets(non-human)

Thioredoxin glutathione reductase 28579 Activities

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

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: 425.53	Molecular Weight (Monoisotopic): 425.2315	AlogP: 1.96	#Rotatable Bonds: 7
Polar Surface Area: 87.74	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: 2.51	CX LogD: 2.51
Aromatic Rings: 2	Heavy Atoms: 31	QED Weighted: 0.66	Np Likeness Score: -1.17

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays