(S)-2-(1-((7H-Purin-6-yl)amino)ethyl)-5-fluoro-3-phenyl-quinazolin-4(3H)-one

ID: ALA4845946

Chembl Id: CHEMBL4845946

Cas Number: 870281-17-7

PubChem CID: 118044236

Max Phase: Preclinical

Molecular Formula: C21H16FN7O

Molecular Weight: 401.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1

Standard InChI:  InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-15-9-5-8-14(22)16(15)21(30)29(20)13-6-3-2-4-7-13/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1

Standard InChI Key:  BVUBLIHUYSRSFE-LBPRGKRZSA-N

Alternative Forms

1. Parent:

   

   ALA4845946

   (S)-2-(1-(9H-Purin-6-ylamino)ethyl)-5-fluoro-3-phenylquinazolin-4(3H)-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 401.41

Molecular Weight (Monoisotopic): 401.1400

AlogP: 3.36

#Rotatable Bonds: 4

Polar Surface Area: 101.38

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.19

CX Basic pKa: 2.85

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -1.31

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

Source(1):

• Scientific Literature