1-Benzhydryl-3-(furan-2-ylmethyl)-5-hydroxy-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

ID: ALA4521905

PubChem CID: 54736410

Max Phase: Preclinical

Molecular Formula: C25H21N3O4

Molecular Weight: 427.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1c2c(O)c(=O)ccn2N(C(c2ccccc2)c2ccccc2)CN1Cc1ccco1

Standard InChI:  InChI=1S/C25H21N3O4/c29-21-13-14-27-23(24(21)30)25(31)26(16-20-12-7-15-32-20)17-28(27)22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-15,22,30H,16-17H2

Standard InChI Key:  NIHXATAPVOQTKM-UHFFFAOYSA-N

Molfile:  

 
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   26.9412  -12.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2319  -11.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9584   -9.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0404  -10.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8429  -10.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2594  -10.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7116   -9.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521905

   1-benzhydryl-3-(furan-2-ylmethyl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

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

Calculated Properties

Molecular Weight: 427.46

Molecular Weight (Monoisotopic): 427.1532

AlogP: 3.49

#Rotatable Bonds: 5

Polar Surface Area: 78.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.73

CX Basic pKa: ┄

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.53

Np Likeness Score: -0.47

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