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2-amino-8-(2-oxo-2-phenylethylthio)-1H-purin-6(7H)-one

ID: ALA3233201

Chembl Id: CHEMBL3233201

PubChem CID: 135526726

Max Phase: Preclinical

Molecular Formula: C13H11N5O2S

Molecular Weight: 301.33

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Nc1nc2nc(SCC(=O)c3ccccc3)[nH]c2c(=O)[nH]1

Standard InChI: InChI=1S/C13H11N5O2S/c14-12-16-10-9(11(20)18-12)15-13(17-10)21-6-8(19)7-4-2-1-3-5-7/h1-5H,6H2,(H4,14,15,16,17,18,20)

Standard InChI Key: NKOHKWPHYBOMJX-UHFFFAOYSA-N

folK 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (110 Activities)

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

folK 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (89 Activities)

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

folP Bacterial dihydropteroate synthase (13 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: 301.33	Molecular Weight (Monoisotopic): 301.0633	AlogP: 1.20	#Rotatable Bonds: 4
Polar Surface Area: 117.52	Molecular Species: NEUTRAL	HBA: 6	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 6.61	CX Basic pKa: 0.58	CX LogP: 1.13	CX LogD: 0.51
Aromatic Rings: 3	Heavy Atoms: 21	QED Weighted: 0.49	Np Likeness Score: -1.17

1. Yun MK, Hoagland D, Kumar G, Waddell MB, Rock CO, Lee RE, White SW.. (2014) The identification, analysis and structure-based development of novel inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase., 22 (7): [PMID:24613625] [10.1016/j.bmc.2014.02.022]
2. Dennis ML, Chhabra S, Wang ZC, Debono A, Dolezal O, Newman J, Pitcher NP, Rahmani R, Cleary B, Barlow N, Hattarki M, Graham B, Peat TS, Baell JB, Swarbrick JD.. (2014) Structure-based design and development of functionalized Mercaptoguanine derivatives as inhibitors of the folate biosynthesis pathway enzyme 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase from Staphylococcus aureus., 57 (22): [PMID:25357262] [10.1021/jm501417f]

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