ID: ALA1807154

Max Phase: Preclinical

Molecular Formula: C9H9BrF2N2O5

Molecular Weight: 343.08

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1Br

Standard InChI:  InChI=1S/C9H9BrF2N2O5/c10-3-1-14(8(18)13-6(3)17)7-9(11,12)5(16)4(2-15)19-7/h1,4-5,7,15-16H,2H2,(H,13,17,18)/t4-,5-,7-/m1/s1

Standard InChI Key:  ZBQKEEPEYPQFAF-WYDQCIBASA-N

Associated Targets(Human)

HeLa 62764 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

CCRF-CEM 65223 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HEL 6614 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

FM3A 1296 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

L1210 27553 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Thymidine kinase 4 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Thymidine kinase 140 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Human betaherpesvirus 5 5122 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Human alphaherpesvirus 3 4092 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Vaccinia virus 4609 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Human alphaherpesvirus 2 4932 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Felid alphaherpesvirus 1 460 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Human alphaherpesvirus 1 11089 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 343.08Molecular Weight (Monoisotopic): 341.9663AlogP: -0.81#Rotatable Bonds: 2
Polar Surface Area: 104.55Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.43CX Basic pKa: CX LogP: -0.26CX LogD: -0.30
Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.65Np Likeness Score: 0.75

References

1. Quintiliani M, Persoons L, Solaroli N, Karlsson A, Andrei G, Snoeck R, Balzarini J, McGuigan C..  (2011)  Design, synthesis and biological evaluation of 2'-deoxy-2',2'-difluoro-5-halouridine phosphoramidate ProTides.,  19  (14): [PMID:21696963] [10.1016/j.bmc.2011.05.037]

Source