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SID56373875

ID: ALA1737005

Chembl Id: CHEMBL1737005

Cas Number: 565166-89-4

PubChem CID: 4989572

Max Phase: Preclinical

Molecular Formula: C13H7ClFNOS

Molecular Weight: 279.72

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=c1c2ccccc2sn1-c1ccc(F)c(Cl)c1

Standard InChI: InChI=1S/C13H7ClFNOS/c14-10-7-8(5-6-11(10)15)16-13(17)9-3-1-2-4-12(9)18-16/h1-7H

Standard InChI Key: KNZIUIOSXDGDAP-UHFFFAOYSA-N

Parent:

ALA1737005
2-(3-Chloro-4-fluorophenyl)-2,3-dihydro-1,2-benzothiazol-3-one

PHOSPHO1 Tchem Phosphoethanolamine/phosphocholine phosphatase (97 Activities)

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

PMM2 Tchem Phosphomannomutase 2 (229 Activities)

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

MPI Tchem Mannose-6-phosphate isomerase (940 Activities)

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

DTYMK Tbio Thymidylate kinase (169 Activities)

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

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 279.72	Molecular Weight (Monoisotopic): 278.9921	AlogP: 3.84	#Rotatable Bonds: 1
Polar Surface Area: 22.00	Molecular Species: ┄	HBA: 3	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 2	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.99	CX LogD: 3.99
Aromatic Rings: 3	Heavy Atoms: 18	QED Weighted: 0.66	Np Likeness Score: -1.89

1. PubChem BioAssay data set,
2. Bravo Y, Teriete P, Dhanya RP, Dahl R, Lee PS, Kiffer-Moreira T, Ganji SR, Sergienko E, Smith LH, Farquharson C, Millán JL, Cosford ND.. (2014) Design, synthesis and evaluation of benzoisothiazolones as selective inhibitors of PHOSPHO1., 24 (17): [PMID:25124115] [10.1016/j.bmcl.2014.07.013]
3. Chen YH,Hsu HY,Yeh MT,Chen CC,Huang CY,Chung YH,Chang ZF,Kuo WC,Chan NL,Weng JH,Chung BC,Chen YJ,Jian CB,Shen CC,Tai HC,Sheu SY,Fang JM. (2016) Chemical Inhibition of Human Thymidylate Kinase and Structural Insights into the Phosphate Binding Loop and Ligand-Induced Degradation., 59 (21): [PMID:27748121] [10.1021/acs.jmedchem.6b01280]

Source(2):