ID: ALA4087176

Max Phase: Preclinical

Molecular Formula: C22H24N4O

Molecular Weight: 360.46

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1ccc2c(c1)c1nc3ccccc3nc1n2CCN1CCCCC1

Standard InChI:  InChI=1S/C22H24N4O/c1-27-16-9-10-20-17(15-16)21-22(24-19-8-4-3-7-18(19)23-21)26(20)14-13-25-11-5-2-6-12-25/h3-4,7-10,15H,2,5-6,11-14H2,1H3

Standard InChI Key:  NRYARMAKXIEXJU-UHFFFAOYSA-N

Associated Targets(non-human)

CV-1 316 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Vaccinia virus 4609 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

L929 3802 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Splenocyte 1641 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: 360.46Molecular Weight (Monoisotopic): 360.1950AlogP: 4.23#Rotatable Bonds: 4
Polar Surface Area: 43.18Molecular Species: BASEHBA: 5HBD: 0
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 9.43CX LogP: 4.11CX LogD: 2.08
Aromatic Rings: 4Heavy Atoms: 27QED Weighted: 0.55Np Likeness Score: -1.18

References

1. Klimenko K, Lyakhov S, Shibinskaya M, Karpenko A, Marcou G, Horvath D, Zenkova M, Goncharova E, Amirkhanov R, Krysko A, Andronati S, Levandovskiy I, Polishchuk P, Kuz'min V, Varnek A..  (2017)  Virtual screening, synthesis and biological evaluation of DNA intercalating antiviral agents.,  27  (16): [PMID:28666733] [10.1016/j.bmcl.2017.06.035]

Source