ID: ALA3794083

Max Phase: Preclinical

Molecular Formula: C15H13Cl2NO4

Molecular Weight: 342.18

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CN(Cc1cc(Cl)cc(Cl)c1O)c1ccc(C(=O)O)c(O)c1

Standard InChI:  InChI=1S/C15H13Cl2NO4/c1-18(7-8-4-9(16)5-12(17)14(8)20)10-2-3-11(15(21)22)13(19)6-10/h2-6,19-20H,7H2,1H3,(H,21,22)

Standard InChI Key:  AKBCMFBHXIVRGJ-UHFFFAOYSA-N

Associated Targets(non-human)

Brain 4203 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: 342.18Molecular Weight (Monoisotopic): 341.0222AlogP: 3.74#Rotatable Bonds: 4
Polar Surface Area: 81.00Molecular Species: ACIDHBA: 4HBD: 3
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.44CX Basic pKa: 0.11CX LogP: 4.71CX LogD: 0.88
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.79Np Likeness Score: -0.86

References

1. Chen D, Zhao T, Ni K, Dai P, Yang L, Xu Y, Li F..  (2016)  Metabolic investigation on ZL006 for the discovery of a potent prodrug for the treatment of cerebral ischemia.,  26  (9): [PMID:27025341] [10.1016/j.bmcl.2016.03.074]

Source