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

ID: ALA3729798

Chembl Id: CHEMBL3729798

PubChem CID: 117769454

Max Phase: Preclinical

Molecular Formula: C24H17N5

Molecular Weight: 375.44

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1ccc2cc(-c3cn4c(-c5ccc6ncccc6c5)cnc4cn3)ccc21

Standard InChI:  InChI=1S/C24H17N5/c1-28-10-8-19-12-17(5-7-22(19)28)21-15-29-23(13-27-24(29)14-26-21)18-4-6-20-16(11-18)3-2-9-25-20/h2-15H,1H3

Standard InChI Key:  OGSKMILDQZPJSE-UHFFFAOYSA-N

Associated Targets(Human)

GRK5 Tchem G protein-coupled receptor kinase 5 (1126 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
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: 375.44Molecular Weight (Monoisotopic): 375.1484AlogP: 5.10#Rotatable Bonds: 2
Polar Surface Area: 48.01Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 4.38CX LogP: 3.62CX LogD: 3.62
Aromatic Rings: 6Heavy Atoms: 29QED Weighted: 0.42Np Likeness Score: -1.21

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]