ID: ALA3927587

Max Phase: Preclinical

Molecular Formula: C20H18ClF4N7

Molecular Weight: 431.40

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cl.Fc1ccc(-c2cnc(C3CCN(c4ncnc5[nH]cnc45)CC3)[nH]2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C20H17F4N7.ClH/c21-14-2-1-12(7-13(14)20(22,23)24)15-8-25-17(30-15)11-3-5-31(6-4-11)19-16-18(27-9-26-16)28-10-29-19;/h1-2,7-11H,3-6H2,(H,25,30)(H,26,27,28,29);1H

Standard InChI Key:  GQGRGVYXVZQVDO-UHFFFAOYSA-N

Associated Targets(Human)

Ribosomal protein S6 kinase 115 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mus musculus 284745 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: 431.40Molecular Weight (Monoisotopic): 431.1482AlogP: 4.28#Rotatable Bonds: 3
Polar Surface Area: 86.38Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.94CX Basic pKa: 6.68CX LogP: 3.27CX LogD: 3.10
Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.47Np Likeness Score: -1.40

References

1.  (2012)  P70 S6 kinase inhibitors, 

Source