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Compounds
ALA1315639

ID: ALA1315639

Max Phase: Preclinical

Molecular Formula: C24H31N5O6S

Molecular Weight: 517.61

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccc([N+](=O)[O-])cc2)CC1

Standard InChI: InChI=1S/C24H31N5O6S/c1-26-13-15-27(16-14-26)23-10-9-21(36(33,34)28-11-3-2-4-12-28)17-22(23)25-24(30)18-35-20-7-5-19(6-8-20)29(31)32/h5-10,17H,2-4,11-16,18H2,1H3,(H,25,30)

Standard InChI Key: FTNHGFUFKUGYNX-UHFFFAOYSA-N

Associated Targets(Human)

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

Steroidogenic factor 1 399 Activities

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

Orphan nuclear receptor LRH-1 736 Activities

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

Geminin 128009 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

Parathyroid hormone receptor 47172 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

Alpha trans-inducing protein (VP16) 945 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: 517.61	Molecular Weight (Monoisotopic): 517.1995	AlogP: 2.54	#Rotatable Bonds: 8
Polar Surface Area: 125.33	Molecular Species: NEUTRAL	HBA: 8	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 11	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.12	CX Basic pKa: 7.38	CX LogP: 2.53	CX LogD: 2.24
Aromatic Rings: 2	Heavy Atoms: 36	QED Weighted: 0.42	Np Likeness Score: -2.12

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays