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Compounds
ALA1363465

SID17516030

ID: ALA1363465

Chembl Id: CHEMBL1363465

PubChem CID: 2363066

Max Phase: Preclinical

Molecular Formula: C25H21N3O3

Molecular Weight: 411.46

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cccc(C)c1NC(=O)COC(=O)c1cc(-c2cccnc2)nc2ccccc12

Standard InChI: InChI=1S/C25H21N3O3/c1-16-7-5-8-17(2)24(16)28-23(29)15-31-25(30)20-13-22(18-9-6-12-26-14-18)27-21-11-4-3-10-19(20)21/h3-14H,15H2,1-2H3,(H,28,29)

Standard InChI Key: BMFDOUZBTICWMB-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1363465
[2-(2,6-Dimethylanilino)-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate

Associated Targets(Human)

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

MAPT Tclin Microtubule-associated protein tau (95507 Activities)

Discover Target: MAPT

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

APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)

Discover Target: APOBEC3F

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

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

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

MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

Discover Target: MBNL1

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

tat Human immunodeficiency virus type 1 Tat protein (1183 Activities)

Discover Target: tat

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: 411.46	Molecular Weight (Monoisotopic): 411.1583	AlogP: 4.71	#Rotatable Bonds: 5
Polar Surface Area: 81.18	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.20	CX Basic pKa: 4.29	CX LogP: 4.89	CX LogD: 4.89
Aromatic Rings: 4	Heavy Atoms: 31	QED Weighted: 0.48	Np Likeness Score: -1.53

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays