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Compounds
ALA1467735

SID4248011

ID: ALA1467735

Chembl Id: CHEMBL1467735

Cas Number: 851809-54-6

PubChem CID: 3242145

Max Phase: Preclinical

Molecular Formula: C22H21ClFN5OS

Molecular Weight: 457.96

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1nc2sc(C(c3ccc(Cl)cc3)N3CCN(c4ccccc4F)CC3)c(O)n2n1

Standard InChI: InChI=1S/C22H21ClFN5OS/c1-14-25-22-29(26-14)21(30)20(31-22)19(15-6-8-16(23)9-7-15)28-12-10-27(11-13-28)18-5-3-2-4-17(18)24/h2-9,19,30H,10-13H2,1H3

Standard InChI Key: DGZNBFFPJMQNEL-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1467735
5-((4-Chlorophenyl)(4-(2-fluorophenyl)piperazin-1-yl)methyl)-2-methylthiazolo[3,2-b][1,2,4]triazol-6-ol

Associated Targets(Human)

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

HepG2 (196354 Activities)

Explore this target

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

Associated Targets(non-human)

Cruzipain (33337 Activities)

Explore this target

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

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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

bioA Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (298 Activities)

Discover Target: bioA

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: 457.96	Molecular Weight (Monoisotopic): 457.1139	AlogP: 4.51	#Rotatable Bonds: 4
Polar Surface Area: 56.90	Molecular Species: ACID	HBA: 7	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 2.94	CX Basic pKa: 5.12	CX LogP: 4.26	CX LogD: 4.45
Aromatic Rings: 4	Heavy Atoms: 31	QED Weighted: 0.49	Np Likeness Score: -2.23

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays