ID: ALA4456668

Max Phase: Preclinical

Molecular Formula: C26H28N6

Molecular Weight: 424.55

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  c1cnc(-c2ccc(CNCCCCNCc3ccc(-c4ncccn4)cc3)cc2)nc1

Standard InChI:  InChI=1S/C26H28N6/c1(13-27-19-21-5-9-23(10-6-21)25-29-15-3-16-30-25)2-14-28-20-22-7-11-24(12-8-22)26-31-17-4-18-32-26/h3-12,15-18,27-28H,1-2,13-14,19-20H2

Standard InChI Key:  AJDAUPUAGZTVTI-UHFFFAOYSA-N

Associated Targets(Human)

U-937 7138 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 424.55Molecular Weight (Monoisotopic): 424.2375AlogP: 4.26#Rotatable Bonds: 11
Polar Surface Area: 75.62Molecular Species: BASEHBA: 6HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 9.73CX LogP: 4.22CX LogD: 0.19
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.35Np Likeness Score: -0.72

References

1.  (2018)  Compositions and methods for treating respiratory injury or disease, 

Source