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

ID: ALA5285985

Chembl Id: CHEMBL5285985

Max Phase: Preclinical

Molecular Formula: C24H21N3O5

Molecular Weight: 431.45

Names and Identifiers

Canonical SMILES:  CN1CN(C2c3ccccc3CCc3ccccc32)n2cc(C(=O)O)c(=O)c(O)c2C1=O

Standard InChI:  InChI=1S/C24H21N3O5/c1-25-13-27(26-12-18(24(31)32)21(28)22(29)20(26)23(25)30)19-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)19/h2-9,12,19,29H,10-11,13H2,1H3,(H,31,32)

Standard InChI Key:  PLXZTSOUTLYESH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285985

   ---

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: 431.45

Molecular Weight (Monoisotopic): 431.1481

AlogP: 2.12

#Rotatable Bonds: 2

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: 3.71

CX Basic pKa: ┄

CX LogP: 2.38

CX LogD: -0.92

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.64

Np Likeness Score: 0.06

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