ID: ALA4542850

Max Phase: Preclinical

Molecular Formula: C24H19F2N7O

Molecular Weight: 459.46

Molecule Type: Unknown

Representations

Canonical SMILES:  O=c1c2c(F)cccc2nc([C@@H]2CCCN2c2nc(F)nc3[nH]cnc23)n1Cc1ccccc1

Standard InChI:  InChI=1S/C24H19F2N7O/c25-15-8-4-9-16-18(15)23(34)33(12-14-6-2-1-3-7-14)21(29-16)17-10-5-11-32(17)22-19-20(28-13-27-19)30-24(26)31-22/h1-4,6-9,13,17H,5,10-12H2,(H,27,28,30,31)/t17-/m0/s1

Standard InChI Key:  MFPXQSMMOZMYJR-KRWDZBQOSA-N

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

Properties

Molecular Weight: 459.46

Molecular Weight (Monoisotopic): 459.1619

AlogP: 3.73

#Rotatable Bonds: 4

Polar Surface Area: 92.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.35

CX Basic pKa: 3.79

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -0.86

References

1. Ma X, Fang F, Tao Q, Shen L, Zhong G, Qiao T, Lv X, Li J..  (2019)  Conformationally restricted quinazolone derivatives as PI3Kδ-selective inhibitors: the design, synthesis and biological evaluation.,  10  (3): [PMID:30996859] [10.1039/C8MD00556G]

Source

Source(1):

• Scientific Literature