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Compounds
ALA1717596

ID: ALA1717596

Max Phase: Preclinical

Molecular Formula: C27H29F2N3O4S

Molecular Weight: 529.61

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CN(Cc1ccc(OC(F)F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1

Standard InChI: InChI=1S/C27H29F2N3O4S/c1-30(19-22-10-12-24(13-11-22)36-27(28)29)26(33)23-8-5-9-25(18-23)37(34,35)32-16-14-31(15-17-32)20-21-6-3-2-4-7-21/h2-13,18,27H,14-17,19-20H2,1H3

Standard InChI Key: GGIWODNVLZJOOT-UHFFFAOYSA-N

Associated Targets(Human)

Nuclear factor erythroid 2-related factor 2 95332 Activities

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

HepG2 196354 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

Geminin 128009 Activities

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

Glucagon-like peptide 1 receptor 111429 Activities

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

Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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

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

Associated Targets(non-human)

Protein Wnt-3a 429 Activities

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

Zinc finger protein GLI1 501 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: 529.61	Molecular Weight (Monoisotopic): 529.1847	AlogP: 4.07	#Rotatable Bonds: 9
Polar Surface Area: 70.16	Molecular Species: NEUTRAL	HBA: 5	HBD: 0
#RO5 Violations: 1	HBA (Lipinski): 7	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 1
CX Acidic pKa:	CX Basic pKa: 6.01	CX LogP: 4.39	CX LogD: 4.37
Aromatic Rings: 3	Heavy Atoms: 37	QED Weighted: 0.42	Np Likeness Score: -2.15

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays