ID: ALA4530239

Max Phase: Preclinical

Molecular Formula: C25H24FN5O2

Molecular Weight: 445.50

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc2nc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c12

Standard InChI:  InChI=1S/C25H24FN5O2/c1-12-3-2-4-18-19(12)24(30-21-14-7-5-13(6-8-14)20(21)25(32)33)31-23(29-18)17-11-28-22-16(17)9-15(26)10-27-22/h2-4,9-11,13-14,20-21H,5-8H2,1H3,(H,27,28)(H,32,33)(H,29,30,31)/t13?,14?,20-,21-/m0/s1

Standard InChI Key:  FQDICWBLLPWQMP-JULDFFDYSA-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: 445.50

Molecular Weight (Monoisotopic): 445.1914

AlogP: 4.92

#Rotatable Bonds: 4

Polar Surface Area: 103.79

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.36

CX Basic pKa: 5.18

CX LogP: 4.22

CX LogD: 2.35

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -0.64

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