1-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-5-hydroxy-3-(2-methoxyethyl)-4,6-dioxo-2,3,4,6-tetrahydro-1H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid

ID: ALA5267821

Chembl Id: CHEMBL5267821

Max Phase: Preclinical

Molecular Formula: C26H25N3O6

Molecular Weight: 475.50

Names and Identifiers

Canonical SMILES:  COCCN1CN(C2c3ccccc3CCc3ccccc32)n2cc(C(=O)O)c(=O)c(O)c2C1=O

Standard InChI:  InChI=1S/C26H25N3O6/c1-35-13-12-27-15-29(28-14-20(26(33)34)23(30)24(31)22(28)25(27)32)21-18-8-4-2-6-16(18)10-11-17-7-3-5-9-19(17)21/h2-9,14,21,31H,10-13,15H2,1H3,(H,33,34)

Standard InChI Key:  GUUPKMAMOFNDIX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267821

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 475.50

Molecular Weight (Monoisotopic): 475.1743

AlogP: 2.14

#Rotatable Bonds: 5

Polar Surface Area: 112.31

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.66

CX Basic pKa: ┄

CX LogP: 2.34

CX LogD: -0.99

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.58

Np Likeness Score: -0.20

References

1. Taoda Y, Sato A, Toba S, Unoh Y, Kawai M, Sasaki M, Orba Y, Sawa H..  (2023)  Structure-activity relationship studies of anti-bunyaviral cap-dependent endonuclease inhibitors.,  83  [PMID:36758821] [10.1016/j.bmcl.2023.129175]

Source

Source(1):

• Scientific Literature