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Compounds
ALA1719965

SID99454264

ID: ALA1719965

Chembl Id: CHEMBL1719965

PubChem CID: 6014151

Max Phase: Preclinical

Molecular Formula: C23H24ClN3O2S

Molecular Weight: 441.98

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C1Nc2cc(C(=O)NCCCN3CCCC3)ccc2S/C1=C/c1cccc(Cl)c1

Standard InChI: InChI=1S/C23H24ClN3O2S/c24-18-6-3-5-16(13-18)14-21-23(29)26-19-15-17(7-8-20(19)30-21)22(28)25-9-4-12-27-10-1-2-11-27/h3,5-8,13-15H,1-2,4,9-12H2,(H,25,28)(H,26,29)/b21-14+

Standard InChI Key: DFDIBHUZIHUSAX-KGENOOAVSA-N

Alternative Forms

Parent:

ALA1719965
(2E)-2-[(3-Chlorophenyl)methylidene]-3-oxo-N-[3-(pyrrolidin-1-YL)propyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide

Associated Targets(Human)

G6PD Tchem Glucose-6-phosphate 1-dehydrogenase (778 Activities)

Discover Target: G6PD

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

HepG2 (196354 Activities)

Explore this target

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)

Discover Target: CGA

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

RAD52 Tchem DNA repair protein RAD52 homolog (856 Activities)

Discover Target: RAD52

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)

G6PD-6PGL Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (1761 Activities)

Discover Target: G6PD-6PGL

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: 441.98	Molecular Weight (Monoisotopic): 441.1278	AlogP: 4.64	#Rotatable Bonds: 6
Polar Surface Area: 61.44	Molecular Species: BASE	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.56	CX Basic pKa: 9.28	CX LogP: 3.33	CX LogD: 1.62
Aromatic Rings: 2	Heavy Atoms: 30	QED Weighted: 0.51	Np Likeness Score: -1.89

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays