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Compounds
ALA1405004

ID: ALA1405004

Max Phase: Preclinical

Molecular Formula: C27H26N4O2

Molecular Weight: 438.53

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: N=c1c2c(ncn1CCN1CCOCC1)Oc1ccc3ccccc3c1C2c1ccccc1

Standard InChI: InChI=1S/C27H26N4O2/c28-26-25-23(20-7-2-1-3-8-20)24-21-9-5-4-6-19(21)10-11-22(24)33-27(25)29-18-31(26)13-12-30-14-16-32-17-15-30/h1-11,18,23,28H,12-17H2

Standard InChI Key: JQHNFXIODXZHQN-UHFFFAOYSA-N

Associated Targets(Human)

Prelamin-A/C 36751 Activities

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

Neuropeptide S receptor 15785 Activities

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

Microtubule-associated protein tau 95507 Activities

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

Nuclear factor erythroid 2-related factor 2 95332 Activities

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

Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities

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

Arachidonate 15-lipoxygenase, type II 7244 Activities

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

Chromobox protein homolog 1 92434 Activities

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

Mothers against decapentaplegic homolog 3 68039 Activities

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

Glycoprotein hormones alpha chain 29278 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: 438.53	Molecular Weight (Monoisotopic): 438.2056	AlogP: 4.13	#Rotatable Bonds: 4
Polar Surface Area: 63.37	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa: 8.08	CX LogP: 3.98	CX LogD: 3.22
Aromatic Rings: 4	Heavy Atoms: 33	QED Weighted: 0.46	Np Likeness Score: -0.96

References

1. PubChem BioAssay data set,
2. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays