ID: ALA4073929

Max Phase: Preclinical

Molecular Formula: C32H33N9O3

Molecular Weight: 591.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(C#CCCCC(=O)N3CCOCC3)c2c(=O)n1-c1ccccc1

Standard InChI:  InChI=1S/C32H33N9O3/c1-2-24(36-29-23(20-33)28(34)38-32(35)39-29)30-37-25-14-9-11-21(27(25)31(43)41(30)22-12-6-4-7-13-22)10-5-3-8-15-26(42)40-16-18-44-19-17-40/h4,6-7,9,11-14,24H,2-3,8,15-19H2,1H3,(H5,34,35,36,38,39)/t24-/m0/s1

Standard InChI Key:  KPJXGWRXGKQPPN-DEOSSOPVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 591.68

Molecular Weight (Monoisotopic): 591.2706

AlogP: 3.16

#Rotatable Bonds: 8

Polar Surface Area: 178.07

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.34

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.20

Np Likeness Score: -1.16

References

1. Wei M, Zhang X, Wang X, Song Z, Ding J, Meng LH, Zhang A..  (2017)  SAR study of 5-alkynyl substituted quinazolin-4(3H)-ones as phosphoinositide 3-kinase delta (PI3Kδ) inhibitors.,  125  [PMID:27846451] [10.1016/j.ejmech.2016.11.014]

Source

Source(1):

• Scientific Literature