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Compounds
ALA1462297

SID49720496

ID: ALA1462297

Chembl Id: CHEMBL1462297

PubChem CID: 24791231

Max Phase: Preclinical

Molecular Formula: C18H17F2N5O2S

Molecular Weight: 405.43

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1nnc(SCC(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)o1

Standard InChI: InChI=1S/C18H17F2N5O2S/c1-10-23-24-18(27-10)28-9-17(26)22-15-3-2-4-16-14(15)8-21-25(16)13-6-11(19)5-12(20)7-13/h5-8,15H,2-4,9H2,1H3,(H,22,26)

Standard InChI Key: BZRNMICASCUMLA-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1462297
N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetamide

Associated Targets(Human)

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

RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)

Discover Target: RAN

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

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

Associated Targets(non-human)

stx1 Shiga toxin (517 Activities)

Discover Target: stx1

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

TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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

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

stx1 Shiga toxin 1 variant A subunit (37 Activities)

Discover Target: stx1

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

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: 405.43	Molecular Weight (Monoisotopic): 405.1071	AlogP: 3.13	#Rotatable Bonds: 5
Polar Surface Area: 85.84	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 12.49	CX Basic pKa: 1.76	CX LogP: 1.82	CX LogD: 1.82
Aromatic Rings: 3	Heavy Atoms: 28	QED Weighted: 0.66	Np Likeness Score: -2.31

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays