(S)-2-(1-(9H-purin-6-yl)pyrrolidin-2-yl)-3-benzyl-5-fluoroquinazolin-4(3H)-one

ID: ALA4461870

PubChem CID: 155528831

Max Phase: Preclinical

Molecular Formula: C24H20FN7O

Molecular Weight: 441.47

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=c1c2c(F)cccc2nc([C@@H]2CCCN2c2ncnc3[nH]cnc23)n1Cc1ccccc1

Standard InChI:  InChI=1S/C24H20FN7O/c25-16-8-4-9-17-19(16)24(33)32(12-15-6-2-1-3-7-15)22(30-17)18-10-5-11-31(18)23-20-21(27-13-26-20)28-14-29-23/h1-4,6-9,13-14,18H,5,10-12H2,(H,26,27,28,29)/t18-/m0/s1

Standard InChI Key:  YWKPZAOKSXGNMZ-SFHVURJKSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4461870

    ---

Associated Targets(Human)

SU-DHL-6 (338 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 441.47Molecular Weight (Monoisotopic): 441.1713AlogP: 3.59#Rotatable Bonds: 4
Polar Surface Area: 92.59Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 9.83CX Basic pKa: 3.88CX LogP: 3.59CX LogD: 3.59
Aromatic Rings: 5Heavy Atoms: 33QED Weighted: 0.46Np Likeness Score: -1.07

References

1. Ma X, Fang F, Tao Q, Shen L, Zhong G, Qiao T, Lv X, Li J..  (2019)  Conformationally restricted quinazolone derivatives as PI3Kδ-selective inhibitors: the design, synthesis and biological evaluation.,  10  (3): [PMID:30996859] [10.1039/C8MD00556G]

Source