ID: ALA3144463

Max Phase: Preclinical

Molecular Formula: C17H15IN4O9S

Molecular Weight: 578.30

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=c1[nH]c(=O)n([C@H]2C[C@H](Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)[C@@H](CO)O2)cc1I

Standard InChI:  InChI=1S/C17H15IN4O9S/c18-10-7-21(17(25)19-14(10)24)13-6-11(12(8-23)29-13)30-15-16(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:  QINLZLCSSNIGOZ-YNEHKIRRSA-N

Associated Targets(Human)

143B 353 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Hs-578T 29457 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

KBALB cell line 25 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

EMT6 738 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: 578.30Molecular Weight (Monoisotopic): 577.9604AlogP: -0.68#Rotatable Bonds: 6
Polar Surface Area: 180.66Molecular Species: NEUTRALHBA: 11HBD: 2
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 8.46CX Basic pKa: CX LogP: 0.45CX LogD: 0.41
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.28Np Likeness Score: -0.23

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