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Compounds
ALA1371319

SID49816141

ID: ALA1371319

Chembl Id: CHEMBL1371319

Cas Number: 638134-27-7

PubChem CID: 2951249

Max Phase: Preclinical

Molecular Formula: C23H20N2O6

Molecular Weight: 420.42

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(OC)c(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1

Standard InChI: InChI=1S/C23H20N2O6/c1-29-15-7-8-17(30-2)16(11-15)20-19(21(26)18-6-4-10-31-18)22(27)23(28)25(20)13-14-5-3-9-24-12-14/h3-12,20,27H,13H2,1-2H3

Standard InChI Key: GFBWSSKAYMIFBC-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1371319
5-(2,5-dimethoxyphenyl)-4-(furan-2-carbonyl)-3-hydroxy-1-(pyridin-3-ylmethyl)-1H-pyrrol-2(5H)-one

Associated Targets(Human)

RXFP1 Tchem Relaxin receptor 1 (6345 Activities)

Discover Target: RXFP1

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

Associated Targets(non-human)

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

tem-1 Beta-lactamase (217 Activities)

Discover Target: tem-1

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

blaIMP-1 Beta-lactamase (551 Activities)

Discover Target: blaIMP-1

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

bla(tem-2) Beta Lactamase (819 Activities)

Discover Target: bla(tem-2)

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

Calculated Properties

Molecular Weight: 420.42	Molecular Weight (Monoisotopic): 420.1321	AlogP: 3.47	#Rotatable Bonds: 7
Polar Surface Area: 102.10	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.12	CX Basic pKa: 4.81	CX LogP: 1.50	CX LogD: 1.50
Aromatic Rings: 3	Heavy Atoms: 31	QED Weighted: 0.58	Np Likeness Score: -1.14

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays