ID: ALA4170467

Max Phase: Preclinical

Molecular Formula: C22H19FN4O3S2

Molecular Weight: 470.55

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1nc2ccc(F)cc2s1

Standard InChI:  InChI=1S/C22H19FN4O3S2/c23-15-6-8-17-18(10-15)32-21(24-17)25-19(28)12-31-22-27-26-20(30-22)11-29-16-7-5-13-3-1-2-4-14(13)9-16/h5-10H,1-4,11-12H2,(H,24,25,28)

Standard InChI Key:  IFXVDQQKCLQCNB-UHFFFAOYSA-N

Associated Targets(Human)

A549 127892 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase AKT 9192 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

C6 2371 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

NIH3T3 5395 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

RAC-alpha serine/threonine-protein kinase 25 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Focal adhesion kinase 1 21 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: 470.55Molecular Weight (Monoisotopic): 470.0883AlogP: 5.01#Rotatable Bonds: 7
Polar Surface Area: 90.14Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 7.82CX Basic pKa: CX LogP: 4.93CX LogD: 4.80
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.38Np Likeness Score: -2.70

References

1. Altıntop MD, Sever B, Akalın Çiftçi G, Turan-Zitouni G, Kaplancıklı ZA, Özdemir A..  (2018)  Design, synthesis, in vitro and in silico evaluation of a new series of oxadiazole-based anticancer agents as potential Akt and FAK inhibitors.,  155  [PMID:29966916] [10.1016/j.ejmech.2018.06.049]

Source