ID: ALA4098370

Max Phase: Preclinical

Molecular Formula: C34H34N8O2

Molecular Weight: 586.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(N)nc(N2CCC[C@H]2c2nc3cccc(C#CCCCC(=O)N4CCCC4)c3c(=O)n2-c2ccccc2)c1C#N

Standard InChI:  InChI=1S/C34H34N8O2/c1-23-26(22-35)31(39-34(36)37-23)41-21-11-17-28(41)32-38-27-16-10-13-24(12-4-2-7-18-29(43)40-19-8-9-20-40)30(27)33(44)42(32)25-14-5-3-6-15-25/h3,5-6,10,13-16,28H,2,7-9,11,17-21H2,1H3,(H2,36,37,39)/t28-/m0/s1

Standard InChI Key:  ICRGISWWFWOAFM-NDEPHWFRSA-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: 586.70

Molecular Weight (Monoisotopic): 586.2805

AlogP: 4.42

#Rotatable Bonds: 6

Polar Surface Area: 134.03

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.41

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.26

Np Likeness Score: -0.92

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