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

ID: ALA5279053

Chembl Id: CHEMBL5279053

Max Phase: Preclinical

Molecular Formula: C26H25N3O5

Molecular Weight: 459.50

Names and Identifiers

Canonical SMILES:  CC(C)N1CN(C2c3ccccc3CCc3ccccc32)n2cc(C(=O)O)c(=O)c(O)c2C1=O

Standard InChI:  InChI=1S/C26H25N3O5/c1-15(2)27-14-29(28-13-20(26(33)34)23(30)24(31)22(28)25(27)32)21-18-9-5-3-7-16(18)11-12-17-8-4-6-10-19(17)21/h3-10,13,15,21,31H,11-12,14H2,1-2H3,(H,33,34)

Standard InChI Key:  QHMDGVPVLSVWDF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279053

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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: 459.50

Molecular Weight (Monoisotopic): 459.1794

AlogP: 2.90

#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: 3.80

CX Basic pKa: ┄

CX LogP: 3.16

CX LogD: -0.11

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.62

Np Likeness Score: -0.12

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