ID: ALA5207750

Max Phase: Preclinical

Molecular Formula: C26H25N5O4

Molecular Weight: 471.52

Associated Items:

Representations

Canonical SMILES:  COc1cc(N2CCOCC2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2[nH]ccc2n1

Standard InChI:  InChI=1S/C26H25N5O4/c1-33-22-15-17(31-11-13-34-14-12-31)6-7-18(22)28-26-29-19-9-10-27-24(19)25(30-26)35-21-4-2-3-16-5-8-20(32)23(16)21/h2-4,6-7,9-10,15,27H,5,8,11-14H2,1H3,(H,28,29,30)

Standard InChI Key:  RZABWTQIZFIOCC-UHFFFAOYSA-N

Associated Targets(Human)

Focal adhesion kinase 1 4730 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 471.52Molecular Weight (Monoisotopic): 471.1907AlogP: 4.47#Rotatable Bonds: 6
Polar Surface Area: 101.60Molecular Species: NEUTRALHBA: 8HBD: 2
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.29CX Basic pKa: 2.98CX LogP: 4.34CX LogD: 4.34
Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.42Np Likeness Score: -0.90

References

1. Wei W, Feng Z, Liu Z, Li X, He H, Ran K, Shi Y, Zhu Y, Ye T, Gao C, Wang N, Yu L..  (2022)  Design, synthesis and biological evaluation of 7-((7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)-2,3-dihydro-1H-inden-1-one derivatives as potent FAK inhibitors for the treatment of ovarian cancer.,  228  [PMID:34810020] [10.1016/j.ejmech.2021.113978]

Source