ID: ALA4452342

Max Phase: Preclinical

Molecular Formula: C20H17ClN6O2

Molecular Weight: 408.85

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(Cc1cc(=O)c(O)cn1-c1ccc(-c2nnn[nH]2)cc1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C20H17ClN6O2/c1-26(15-8-4-14(21)5-9-15)11-17-10-18(28)19(29)12-27(17)16-6-2-13(3-7-16)20-22-24-25-23-20/h2-10,12,29H,11H2,1H3,(H,22,23,24,25)

Standard InChI Key:  XCZBRIHMNNOAPS-UHFFFAOYSA-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: 408.85

Molecular Weight (Monoisotopic): 408.1102

AlogP: 3.01

#Rotatable Bonds: 5

Polar Surface Area: 99.93

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.32

CX Basic pKa: 3.20

CX LogP: 3.58

CX LogD: 2.19

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -1.34

References

1. Miyagawa M, Akiyama T, Taoda Y, Takaya K, Takahashi-Kageyama C, Tomita K, Yasuo K, Hattori K, Shano S, Yoshida R, Shishido T, Yoshinaga T, Sato A, Kawai M..  (2019)  Synthesis and SAR Study of Carbamoyl Pyridone Bicycle Derivatives as Potent Inhibitors of Influenza Cap-dependent Endonuclease.,  62  (17): [PMID:31386363] [10.1021/acs.jmedchem.9b00861]

2. Credille CV, Chen Y, Cohen SM..  (2016)  Fragment-Based Identification of Influenza Endonuclease Inhibitors.,  59  (13): [PMID:27291165] [10.1021/acs.jmedchem.6b00628]

Source

Source(1):

• Scientific Literature