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

ID: ALA5277835

Chembl Id: CHEMBL5277835

Max Phase: Preclinical

Molecular Formula: C25H23N3O5

Molecular Weight: 445.48

Names and Identifiers

Canonical SMILES:  CCN1CN(C2c3ccccc3CCc3ccccc32)n2cc(C(=O)O)c(=O)c(O)c2C1=O

Standard InChI:  InChI=1S/C25H23N3O5/c1-2-26-14-28(27-13-19(25(32)33)22(29)23(30)21(27)24(26)31)20-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)20/h3-10,13,20,30H,2,11-12,14H2,1H3,(H,32,33)

Standard InChI Key:  NAFQKNXHWFCQII-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277835

   ---

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: 445.48

Molecular Weight (Monoisotopic): 445.1638

AlogP: 2.51

#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: 3.76

CX Basic pKa: ┄

CX LogP: 2.74

CX LogD: -0.54

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.64

Np Likeness Score: -0.08

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