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Compounds
ALA1367106

ID: ALA1367106

Max Phase: Preclinical

Molecular Formula: C21H24BrN

Molecular Weight: 290.43

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: C[N@+]12CC[C@H](CC1)C(=C(c1ccccc1)c1ccccc1)C2.[Br-]

Standard InChI: InChI=1S/C21H24N.BrH/c1-22-14-12-17(13-15-22)20(16-22)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17H,12-16H2,1H3;1H/q+1;/p-1/t17-,22+;

Standard InChI Key: GXJDZDDWBBKKBZ-XSMGKTDWSA-M

Associated Targets(Human)

Regulator of G-protein signaling 12 93 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

Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 1031 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

HEK293 82097 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

Associated Targets(non-human)

Plasmodium falciparum 966862 Activities

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

Putative uncharacterized protein 6616 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: 290.43	Molecular Weight (Monoisotopic): 290.1903	AlogP: 4.36	#Rotatable Bonds: 2
Polar Surface Area: 0.00	Molecular Species:	HBA: 0	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 1	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: -0.18	CX LogD: -0.18
Aromatic Rings: 2	Heavy Atoms: 22	QED Weighted: 0.72	Np Likeness Score: 0.36

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays