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Compounds
ALA1454807

ID: ALA1454807

Max Phase: Preclinical

Molecular Formula: C22H20N4O2S

Molecular Weight: 404.50

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: N#Cc1cc2ccccc2nc1SCC(=O)Nc1ccccc1N1CCOCC1

Standard InChI: InChI=1S/C22H20N4O2S/c23-14-17-13-16-5-1-2-6-18(16)25-22(17)29-15-21(27)24-19-7-3-4-8-20(19)26-9-11-28-12-10-26/h1-8,13H,9-12,15H2,(H,24,27)

Standard InChI Key: MNZAQCDWFYHSAJ-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

Survival motor neuron protein 34246 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

Chromobox protein homolog 1 92434 Activities

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

DNA polymerase eta 21678 Activities

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

DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities

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

DNA dC->dU-editing enzyme APOBEC-3G 12481 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

Glycoprotein hormones alpha chain 29278 Activities

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

Tyrosyl-DNA phosphodiesterase 1 345557 Activities

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

Associated Targets(non-human)

mRNA interferase MazF 968 Activities

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

MEF 1005 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: 404.50	Molecular Weight (Monoisotopic): 404.1307	AlogP: 3.67	#Rotatable Bonds: 5
Polar Surface Area: 78.25	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.36	CX Basic pKa: 0.19	CX LogP: 3.70	CX LogD: 3.70
Aromatic Rings: 3	Heavy Atoms: 29	QED Weighted: 0.65	Np Likeness Score: -2.26

References

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

Source

Source(1):

PubChem BioAssays