Ethyl 1-(4-(1H-tetrazol-5-yl)phenyl)-5-hydroxy-2-methyl-4-oxo-1,4-dihydropyridine-3-carboxylate

ID: ALA4552407

Chembl Id: CHEMBL4552407

PubChem CID: 130407996

Max Phase: Preclinical

Molecular Formula: C16H15N5O4

Molecular Weight: 341.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(C)n(-c2ccc(-c3nnn[nH]3)cc2)cc(O)c1=O

Standard InChI:  InChI=1S/C16H15N5O4/c1-3-25-16(24)13-9(2)21(8-12(22)14(13)23)11-6-4-10(5-7-11)15-17-19-20-18-15/h4-8,22H,3H2,1-2H3,(H,17,18,19,20)

Standard InChI Key:  FLKLGBURPRYAPQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4552407

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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: 341.33

Molecular Weight (Monoisotopic): 341.1124

AlogP: 1.21

#Rotatable Bonds: 4

Polar Surface Area: 122.99

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.31

CX Basic pKa: ┄

CX LogP: 1.96

CX LogD: 0.36

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.68

Np Likeness Score: -1.18

References

1. 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