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Compounds
ALA1564424

SID49681040

ID: ALA1564424

Chembl Id: CHEMBL1564424

PubChem CID: 54691641

Max Phase: Preclinical

Molecular Formula: C18H15N3O3S2

Molecular Weight: 385.47

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ccc(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)cc1C

Standard InChI: InChI=1S/C18H15N3O3S2/c1-9-3-4-11(5-10(9)2)20-15(24)8-25-18-12(7-19)16-17(26-18)13(22)6-14(23)21-16/h3-6H,8H2,1-2H3,(H,20,24)(H2,21,22,23)

Standard InChI Key: YNWKUOXGLPEBDX-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1564424
2-(3-Cyano-7-hydroxy-5-oxo-4,5-dihydro-thieno[3,2-b]pyridin-2-ylsulfanyl)-N-(3,4-dimethyl-phenyl)-acetamide

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

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

PIP4K2A Tbio Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha (1501 Activities)

Discover Target: PIP4K2A

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)

TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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

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

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: 385.47	Molecular Weight (Monoisotopic): 385.0555	AlogP: 3.93	#Rotatable Bonds: 4
Polar Surface Area: 106.24	Molecular Species: NEUTRAL	HBA: 7	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 7.66	CX Basic pKa: ┄	CX LogP: 4.28	CX LogD: 4.10
Aromatic Rings: 3	Heavy Atoms: 26	QED Weighted: 0.59	Np Likeness Score: -2.10

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays