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Compounds
ALA1562673

SID49821941

ID: ALA1562673

Chembl Id: CHEMBL1562673

Cas Number: 883294-98-2

PubChem CID: 7711767

Max Phase: Preclinical

Molecular Formula: C18H18ClN5O2

Molecular Weight: 371.83

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(OCCCC(=O)Nc2cccc(-n3cnnn3)c2)ccc1Cl

Standard InChI: InChI=1S/C18H18ClN5O2/c1-13-10-16(7-8-17(13)19)26-9-3-6-18(25)21-14-4-2-5-15(11-14)24-12-20-22-23-24/h2,4-5,7-8,10-12H,3,6,9H2,1H3,(H,21,25)

Standard InChI Key: QDLPEEUQTZFJLD-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1562673
4-(4-chloro-3-methylphenoxy)-N-[3-(1H-tetrazol-1-yl)phenyl]butanamide

Associated Targets(Human)

KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

Discover Target: KMT2A

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

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

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

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)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

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: 371.83	Molecular Weight (Monoisotopic): 371.1149	AlogP: 3.42	#Rotatable Bonds: 7
Polar Surface Area: 81.93	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.93	CX Basic pKa: ┄	CX LogP: 3.41	CX LogD: 3.41
Aromatic Rings: 3	Heavy Atoms: 26	QED Weighted: 0.64	Np Likeness Score: -2.73

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays