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Compounds
ALA1564547

ID: ALA1564547

Max Phase: Preclinical

Molecular Formula: C23H20N2O6

Molecular Weight: 420.42

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)C2c2ccccc2OC)cc1

Standard InChI: InChI=1S/C23H20N2O6/c1-13-12-18(24-31-13)25-20(16-6-4-5-7-17(16)30-3)19(22(27)23(25)28)21(26)14-8-10-15(29-2)11-9-14/h4-12,20,27H,1-3H3

Standard InChI Key: NPSRQPRPSGQYQR-UHFFFAOYSA-N

Associated Targets(Human)

Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities

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

Aldehyde dehydrogenase 1A1 77053 Activities

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

Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities

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

Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 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

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

Muscleblind-like protein 1 34431 Activities

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

Associated Targets(non-human)

Inositol monophosphatase 1 16203 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

T-complex protein 1 subunit beta 5007 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: 420.42	Molecular Weight (Monoisotopic): 420.1321	AlogP: 3.78	#Rotatable Bonds: 6
Polar Surface Area: 102.10	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.70	CX Basic pKa:	CX LogP: 2.75	CX LogD: 2.58
Aromatic Rings: 3	Heavy Atoms: 31	QED Weighted: 0.61	Np Likeness Score: -1.25

References

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

Source

Source(1):

PubChem BioAssays