ID: ALA4593284

Max Phase: Preclinical

Molecular Formula: C25H26N2O5

Molecular Weight: 434.49

Molecule Type: Unknown

Representations

Canonical SMILES:  COCCN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(OC)c(=O)c(O)c2C1=O

Standard InChI:  InChI=1S/C25H26N2O5/c1-31-14-13-26-15-19(27-16-20(32-2)23(28)24(29)22(27)25(26)30)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19,21,29H,13-15H2,1-2H3/t19-/m1/s1

Standard InChI Key:  VFJOBSLEKJNMCH-LJQANCHMSA-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: 434.49

Molecular Weight (Monoisotopic): 434.1842

AlogP: 3.04

#Rotatable Bonds: 7

Polar Surface Area: 81.00

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.71

CX Basic pKa:

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.62

Np Likeness Score: 0.01

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]

Source

Source(1):

• Scientific Literature