ID: ALA4080347

Max Phase: Preclinical

Molecular Formula: C33H32N8O3

Molecular Weight: 588.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C#CCCCC(=O)N3CCOCC3)c2c(=O)n1-c1ccccc1

Standard InChI:  InChI=1S/C33H32N8O3/c34-21-25-30(35)36-22-37-31(25)40-16-8-14-27(40)32-38-26-13-7-10-23(29(26)33(43)41(32)24-11-4-2-5-12-24)9-3-1-6-15-28(42)39-17-19-44-20-18-39/h2,4-5,7,10-13,22,27H,1,6,8,14-20H2,(H2,35,36,37)/t27-/m0/s1

Standard InChI Key:  FZNHPZXTDPDSMO-MHZLTWQESA-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: 588.67

Molecular Weight (Monoisotopic): 588.2597

AlogP: 3.35

#Rotatable Bonds: 6

Polar Surface Area: 143.26

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.52

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.26

Np Likeness Score: -1.01

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