ID: ALA4524775

Max Phase: Preclinical

Molecular Formula: C23H20F2N6O2

Molecular Weight: 450.45

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2cc(F)cnc12

Standard InChI:  InChI=1S/C23H20F2N6O2/c24-12-5-14-15(9-28-20(14)27-8-12)21-29-16-6-13(25)7-26-19(16)22(31-21)30-18-11-3-1-10(2-4-11)17(18)23(32)33/h5-11,17-18H,1-4H2,(H,27,28)(H,32,33)(H,29,30,31)/t10?,11?,17-,18-/m0/s1

Standard InChI Key:  HPVWZWGLLFFWCR-CERTXYRMSA-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: 450.45

Molecular Weight (Monoisotopic): 450.1616

AlogP: 4.15

#Rotatable Bonds: 4

Polar Surface Area: 116.68

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.25

CX Basic pKa: 2.36

CX LogP: 3.87

CX LogD: 0.96

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -0.60

References

1. Xiong J, Wang J, Hu G, Zhao W, Li J..  (2019)  Design, synthesis and biological evaluation of novel, orally bioavailable pyrimidine-fused heterocycles as influenza PB2 inhibitors.,  162  [PMID:30448415] [10.1016/j.ejmech.2018.11.015]

Source

Source(1):

• Scientific Literature