ID: ALA4538856

Max Phase: Preclinical

Molecular Formula: C22H22FN5O4S

Molecular Weight: 471.51

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1S(=O)(=O)CC2

Standard InChI:  InChI=1S/C22H22FN5O4S/c23-12-7-13-14(9-25-19(13)24-8-12)20-26-15-5-6-33(31,32)18(15)21(28-20)27-17-11-3-1-10(2-4-11)16(17)22(29)30/h7-11,16-17H,1-6H2,(H,24,25)(H,29,30)(H,26,27,28)/t10?,11?,16-,17-/m0/s1

Standard InChI Key:  SFZDYYRJSPRIRS-VOGSPBGVSA-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: 471.51

Molecular Weight (Monoisotopic): 471.1377

AlogP: 2.79

#Rotatable Bonds: 4

Polar Surface Area: 137.93

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.71

CX Basic pKa: 1.56

CX LogP: 2.37

CX LogD: -0.97

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -0.70

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