ID: ALA4749136

Max Phase: Preclinical

Molecular Formula: C18H22F2N8O2

Molecular Weight: 420.42

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncc(-c2nc(N3CCOCC3)nc(N3[C@@H]4CC[C@H]3COC4)n2)c(C(F)F)n1

Standard InChI:  InChI=1S/C18H22F2N8O2/c19-14(20)13-12(7-22-16(21)23-13)15-24-17(27-3-5-29-6-4-27)26-18(25-15)28-10-1-2-11(28)9-30-8-10/h7,10-11,14H,1-6,8-9H2,(H2,21,22,23)/t10-,11+

Standard InChI Key:  YMPHJTSPBGJDAR-PHIMTYICSA-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: 420.42

Molecular Weight (Monoisotopic): 420.1834

AlogP: 1.05

#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: 5.27

CX LogP: 2.08

CX LogD: 2.07

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.77

Np Likeness Score: -1.06

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