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Compounds
ALA1579984

SID49821249

ID: ALA1579984

Chembl Id: CHEMBL1579984

Cas Number: 690245-19-3

PubChem CID: 4404616

Max Phase: Preclinical

Molecular Formula: C23H30N2O4S

Molecular Weight: 430.57

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1CN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)CC(C)O1

Standard InChI: InChI=1S/C23H30N2O4S/c1-16-14-25(15-17(2)29-16)22(26)18-6-10-20(11-7-18)24-30(27,28)21-12-8-19(9-13-21)23(3,4)5/h6-13,16-17,24H,14-15H2,1-5H3

Standard InChI Key: LALPSWVGCIIKMO-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1579984
4-tert-butyl-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]benzenesulfonamide

Associated Targets(Human)

KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)

Discover Target: KAT2A

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

KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)

Discover Target: KPNB1

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

CRHR2 Tchem Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein (4148 Activities)

Discover Target: CRHR2

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Associated Targets(non-human)

Trpc4 Short transient receptor potential channel 4 (1615 Activities)

Discover Target: Trpc4

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: 430.57	Molecular Weight (Monoisotopic): 430.1926	AlogP: 4.03	#Rotatable Bonds: 4
Polar Surface Area: 75.71	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 7.75	CX Basic pKa: ┄	CX LogP: 3.92	CX LogD: 3.78
Aromatic Rings: 2	Heavy Atoms: 30	QED Weighted: 0.79	Np Likeness Score: -1.62

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays