ID: ALA4858100

Max Phase: Preclinical

Molecular Formula: C23H20N8O

Molecular Weight: 424.47

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  Nc1cccc2nc([C@@H](Nc3ncnc4nc[nH]c34)C3CC3)n(-c3ccccc3)c(=O)c12

Standard InChI:  InChI=1S/C23H20N8O/c24-15-7-4-8-16-17(15)23(32)31(14-5-2-1-3-6-14)22(29-16)18(13-9-10-13)30-21-19-20(26-11-25-19)27-12-28-21/h1-8,11-13,18H,9-10,24H2,(H2,25,26,27,28,30)/t18-/m0/s1

Standard InChI Key:  IQDBKFTVYYBTJD-SFHVURJKSA-N

Associated Targets(Human)

SU-DHL-5 24 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MOLT-4 49676 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

PI3-kinase p110-alpha/p85-alpha 2589 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

PI3-kinase p110-beta subunit 4044 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

PI3-kinase p110-gamma subunit 5411 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

PI3-kinase p110-delta/p85-alpha 1508 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

Properties

Molecular Weight: 424.47Molecular Weight (Monoisotopic): 424.1760AlogP: 3.20#Rotatable Bonds: 5
Polar Surface Area: 127.40Molecular Species: NEUTRALHBA: 8HBD: 3
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.19CX Basic pKa: 3.59CX LogP: 2.90CX LogD: 2.90
Aromatic Rings: 5Heavy Atoms: 32QED Weighted: 0.37Np Likeness Score: -0.88

References

1. Kim YS, Cheon MG, Boggu PR, Koh SY, Park GM, Kim G, Park SH, Park SL, Lee CW, Kim JW, Jung YH..  (2021)  Synthesis and biological evaluation of novel purinyl quinazolinone derivatives as PI3Kδ-specific inhibitors for the treatment of hematologic malignancies.,  45  [PMID:34332211] [10.1016/j.bmc.2021.116312]

Source