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

ID: ALA5281131

Chembl Id: CHEMBL5281131

Max Phase: Preclinical

Molecular Formula: C26H23N3O5

Molecular Weight: 457.49

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn2c(c(O)c1=O)C(=O)N(C1CC1)CN2C1c2ccccc2CCc2ccccc21

Standard InChI:  InChI=1S/C26H23N3O5/c30-23-20(26(33)34)13-28-22(24(23)31)25(32)27(17-11-12-17)14-29(28)21-18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)21/h1-8,13,17,21,31H,9-12,14H2,(H,33,34)

Standard InChI Key:  FTPQLDLRWHUHEZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281131

   ---

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: 457.49

Molecular Weight (Monoisotopic): 457.1638

AlogP: 2.65

#Rotatable Bonds: 3

Polar Surface Area: 103.08

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.73

CX Basic pKa: ┄

CX LogP: 2.85

CX LogD: -0.45

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.63

Np Likeness Score: -0.07

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