6-[6-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyrazin-3-yl]quinoline

ID: ALA3729479

Chembl Id: CHEMBL3729479

PubChem CID: 117769558

Max Phase: Preclinical

Molecular Formula: C24H20N4O3

Molecular Weight: 412.45

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cn3c(-c4ccc5ncccc5c4)cnc3cn2)cc(OC)c1OC

Standard InChI:  InChI=1S/C24H20N4O3/c1-29-21-10-17(11-22(30-2)24(21)31-3)19-14-28-20(12-27-23(28)13-26-19)16-6-7-18-15(9-16)5-4-8-25-18/h4-14H,1-3H3

Standard InChI Key:  XQYQPGZGOOXYJA-UHFFFAOYSA-N

Associated Targets(Human)

HepG2-CD81 (19978 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Beta-TC6 (562 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium berghei (192651 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: 412.45Molecular Weight (Monoisotopic): 412.1535AlogP: 4.64#Rotatable Bonds: 5
Polar Surface Area: 70.77Molecular Species: NEUTRALHBA: 7HBD:
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.38CX LogP: 2.83CX LogD: 2.83
Aromatic Rings: 5Heavy Atoms: 31QED Weighted: 0.42Np Likeness Score: -0.79

References

1.  (2014)  Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, 
2. Antonova-Koch Y, Meister S, Abraham M, Luth MR, Ottilie S, Lukens AK, Sakata-Kato T, Vanaerschot M, Owen E, Jado JC, Maher SP, Calla J, Plouffe D, Zhong Y, Chen K, Chaumeau V, Conway AJ, McNamara CW, Ibanez M, Gagaring K, Serrano FN, Eribez K, Taggard CM, Cheung AL, Lincoln C, Ambachew B, Rouillier M, Siegel D, Nosten F, Kyle DE, Gamo FJ, Zhou Y, Llinás M, Fidock DA, Wirth DF, Burrows J, Campo B, Winzeler EA..  (2018)  Open-source discovery of chemical leads for next-generation chemoprotective antimalarials.,  362  (6419): [PMID:30523084] [10.1126/science.aat9446]