ID: ALA2408385

Max Phase: Preclinical

Molecular Formula: C16H17NO7

Molecular Weight: 335.31

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C16H17NO7/c1-7-2-3-10-8(4-7)12(19)9(16(22)23)5-17(10)15-14(21)13(20)11(6-18)24-15/h2-5,11,13-15,18,20-21H,6H2,1H3,(H,22,23)/t11-,13-,14-,15-/m1/s1

Standard InChI Key:  JHIZLUYYTPTASL-NMFUWQPSSA-N

Associated Targets(non-human)

NIH3T3 5395 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Glyceraldehyde-3-phosphate dehydrogenase, glycosomal 75 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: 335.31Molecular Weight (Monoisotopic): 335.1005AlogP: -0.38#Rotatable Bonds: 3
Polar Surface Area: 129.22Molecular Species: ACIDHBA: 7HBD: 4
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: 5.82CX Basic pKa: CX LogP: 0.10CX LogD: -1.48
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.60Np Likeness Score: 0.76

References

1. Soares FA, Sesti-Costa R, da Silva JS, de Souza MC, Ferreira VF, Santos Fda C, Monteiro PA, Leitão A, Montanari CA..  (2013)  Molecular design, synthesis and biological evaluation of 1,4-dihydro-4-oxoquinoline ribonucleosides as TcGAPDH inhibitors with trypanocidal activity.,  23  (16): [PMID:23850203] [10.1016/j.bmcl.2013.06.029]

Source