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Compounds
ALA1311852

SID14737520

ID: ALA1311852

Chembl Id: CHEMBL1311852

PubChem CID: 4243378

Max Phase: Preclinical

Molecular Formula: C23H26ClN3O4S

Molecular Weight: 476.00

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCN(CC)C(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccc(Cl)cc1

Standard InChI: InChI=1S/C23H26ClN3O4S/c1-5-26(6-2)21(28)14-32-23-25-18-12-20(31-4)19(30-3)11-17(18)22(29)27(23)13-15-7-9-16(24)10-8-15/h7-12H,5-6,13-14H2,1-4H3

Standard InChI Key: HBPOXXOGWAIDQM-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1311852
2-[3-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide

Associated Targets(Human)

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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

NPSR1 Tchem Neuropeptide S receptor (15785 Activities)

Discover Target: NPSR1

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

NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)

Discover Target: NFE2L2

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

HEK293 (82097 Activities)

Explore this target

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

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

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)

Epha4 Ephrin type-A receptor 4 (273 Activities)

Discover Target: Epha4

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

Cruzipain (33337 Activities)

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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: 476.00	Molecular Weight (Monoisotopic): 475.1333	AlogP: 4.08	#Rotatable Bonds: 9
Polar Surface Area: 73.66	Molecular Species: NEUTRAL	HBA: 7	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 2.76	CX LogP: 3.90	CX LogD: 3.90
Aromatic Rings: 3	Heavy Atoms: 32	QED Weighted: 0.34	Np Likeness Score: -1.76

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays