ID: ALA3416682

Max Phase: Preclinical

Molecular Formula: C30H47NO4

Molecular Weight: 485.71

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCCCCCCC/C=C/CCCCCCCCNCC(O)COc1cc(=O)oc2ccccc12

Standard InChI:  InChI=1S/C30H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-31-24-26(32)25-34-29-23-30(33)35-28-21-18-17-20-27(28)29/h9-10,17-18,20-21,23,26,31-32H,2-8,11-16,19,22,24-25H2,1H3/b10-9+

Standard InChI Key:  VPBBSELCFCVNNT-MDZDMXLPSA-N

Associated Targets(non-human)

Brugia malayi 1377 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Vero 26788 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: 485.71Molecular Weight (Monoisotopic): 485.3505AlogP: 7.16#Rotatable Bonds: 21
Polar Surface Area: 71.70Molecular Species: BASEHBA: 5HBD: 2
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 9.96CX LogP: 7.33CX LogD: 4.86
Aromatic Rings: 2Heavy Atoms: 35QED Weighted: 0.11Np Likeness Score: 0.34

References

1. Misra S, Singh LK, Priyanka, Gupta J, Misra-Bhattacharya S, Katiyar D..  (2015)  Synthesis and biological evaluation of 4-oxycoumarin derivatives as a new class of antifilarial agents.,  94  [PMID:25768703] [10.1016/j.ejmech.2015.02.043]

Source