3-(4-(Dimethylamino)phenyl)-6-(2-fluoroethoxy)-2H-chromen-2-one

ID: ALA1765817

Chembl Id: CHEMBL1765817

PubChem CID: 52936334

Max Phase: Preclinical

Molecular Formula: C19H18FNO3

Molecular Weight: 327.36

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(-c2cc3cc(OCCF)ccc3oc2=O)cc1

Standard InChI:  InChI=1S/C19H18FNO3/c1-21(2)15-5-3-13(4-6-15)17-12-14-11-16(23-10-9-20)7-8-18(14)24-19(17)22/h3-8,11-12H,9-10H2,1-2H3

Standard InChI Key:  YZOZLLOQVLMWIJ-UHFFFAOYSA-N

Associated Targets(non-human)

Mbp Myelin basic protein (42 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

Calculated Properties

Molecular Weight: 327.36Molecular Weight (Monoisotopic): 327.1271AlogP: 3.87#Rotatable Bonds: 5
Polar Surface Area: 42.68Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 3.95CX LogP: 3.60CX LogD: 3.60
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.67Np Likeness Score: -0.73

References

1. Wang C, Wu C, Zhu J, Miller RH, Wang Y..  (2011)  Design, synthesis, and evaluation of coumarin-based molecular probes for imaging of myelination.,  54  (7): [PMID:21391687] [10.1021/jm101489w]

Source