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Compounds
ALA1719835

SID87345610

ID: ALA1719835

Chembl Id: CHEMBL1719835

PubChem CID: 44601947

Max Phase: Preclinical

Molecular Formula: C28H29NO4S

Molecular Weight: 475.61

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN4CCOCC4)cc3)c2c1

Standard InChI: InChI=1S/C28H29NO4S/c1-30-22-11-12-26-24(19-22)27(28(34-26)23-5-3-4-6-25(23)31-2)20-7-9-21(10-8-20)33-18-15-29-13-16-32-17-14-29/h3-12,19H,13-18H2,1-2H3

Standard InChI Key: AGOODVSYRWQLSY-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1719835
4-[2-[4-[5-Methoxy-2-(2-methoxyphenyl)benzothiophen-3-yl]phenoxy]ethyl]morpholine

Associated Targets(Human)

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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

FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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

SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)

Discover Target: SMPD1

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)

CCT2 T-complex protein 1 subunit beta (5007 Activities)

Discover Target: CCT2

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

CDR1 Multidrug resistance protein CDR1 (48 Activities)

Discover Target: CDR1

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

MDR1 Benomyl/methotrexate resistance protein (37 Activities)

Discover Target: MDR1

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

clpP ATP-dependent Clp protease proteolytic subunit (20705 Activities)

Discover Target: clpP

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: 475.61	Molecular Weight (Monoisotopic): 475.1817	AlogP: 5.96	#Rotatable Bonds: 8
Polar Surface Area: 40.16	Molecular Species: NEUTRAL	HBA: 6	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 6.62	CX LogP: 5.47	CX LogD: 5.40
Aromatic Rings: 4	Heavy Atoms: 34	QED Weighted: 0.31	Np Likeness Score: -0.98

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays