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Compounds
ALA3144456

1-[5-(4-Benzenesulfonyl-5-oxy-furazan-3-yloxymethyl)-4-hydroxy-tetrahydro-furan-2-yl]-5-iodo-1H-pyrimidine-2,4-dione

ID: ALA3144456

Chembl Id: CHEMBL3144456

PubChem CID: 11273199

Max Phase: Preclinical

Molecular Formula: C17H15IN4O9S

Molecular Weight: 578.30

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)O2)cc1I

Standard InChI: InChI=1S/C17H15IN4O9S/c18-10-7-21(17(25)19-14(10)24)13-6-11(23)12(30-13)8-29-15-16(22(26)31-20-15)32(27,28)9-4-2-1-3-5-9/h1-5,7,11-13,23H,6,8H2,(H,19,24,25)/t11-,12+,13+/m0/s1

Standard InChI Key: QADQGUOSEZFIBW-YNEHKIRRSA-N

Alternative Forms

Parent:

ALA3144456
1-[(2R,4S,5R)-5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione

Associated Targets(Human)

143B (353 Activities)

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

Hs-578T (29457 Activities)

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

Associated Targets(non-human)

KBALB cell line (25 Activities)

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

EMT6 (738 Activities)

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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: 578.30	Molecular Weight (Monoisotopic): 577.9604	AlogP: -0.68	#Rotatable Bonds: 6
Polar Surface Area: 180.66	Molecular Species: NEUTRAL	HBA: 11	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 13	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 8.46	CX Basic pKa: ┄	CX LogP: 0.45	CX LogD: 0.41
Aromatic Rings: 3	Heavy Atoms: 32	QED Weighted: 0.28	Np Likeness Score: -0.21

References

1. Moharram S, Zhou A, Wiebe LI, Knaus EE.. (2004) Design and synthesis of 3'- and 5'-O-(3-benzenesulfonylfuroxan-4-yl)-2'-deoxyuridines: biological evaluation as hybrid nitric oxide donor-nucleoside anticancer agents., 47 (7): [PMID:15027876] [10.1021/jm030544m]

Source

Source(1):

Scientific Literature