ID: ALA4758284

Max Phase: Preclinical

Molecular Formula: C17H22F2N8O2

Molecular Weight: 408.41

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCOCC2)n1

Standard InChI:  InChI=1S/C17H22F2N8O2/c1-10-9-29-7-4-27(10)17-24-14(11-8-21-15(20)22-12(11)13(18)19)23-16(25-17)26-2-5-28-6-3-26/h8,10,13H,2-7,9H2,1H3,(H2,20,21,22)/t10-/m1/s1

Standard InChI Key:  BSJSHEXWIGDLOO-SNVBAGLBSA-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: 408.41

Molecular Weight (Monoisotopic): 408.1834

AlogP: 0.91

#Rotatable Bonds: 4

Polar Surface Area: 115.41

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.30

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.78

Np Likeness Score: -1.21

References

1. Borsari C,Rageot D,Beaufils F,Bohnacker T,Keles E,Buslov I,Melone A,Sele AM,Hebeisen P,Fabbro D,Hillmann P,Wymann MP.  (2019)  Preclinical Development of PQR514, a Highly Potent PI3K Inhibitor Bearing a Difluoromethyl-Pyrimidine Moiety.,  10  (10.0): [PMID:31620236] [10.1021/acsmedchemlett.9b00333]

Source

Source(1):

• Scientific Literature