1-(6,11-dihydrodibenzo[b,e]thiepin-11-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: ALA5279839

Chembl Id: CHEMBL5279839

Max Phase: Preclinical

Molecular Formula: C25H23N3O5S

Molecular Weight: 477.54

Names and Identifiers

Canonical SMILES:  CC(C)N1CN(C2c3ccccc3CSc3ccccc32)n2cc(C(=O)O)c(=O)c(O)c2C1=O

Standard InChI:  InChI=1S/C25H23N3O5S/c1-14(2)26-13-28(27-11-18(25(32)33)22(29)23(30)21(27)24(26)31)20-16-8-4-3-7-15(16)12-34-19-10-6-5-9-17(19)20/h3-11,14,20,30H,12-13H2,1-2H3,(H,32,33)

Standard InChI Key:  TZYCSBPXQNJQIR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279839

   ---

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: 477.54

Molecular Weight (Monoisotopic): 477.1358

AlogP: 3.41

#Rotatable Bonds: 3

Polar Surface Area: 103.08

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.60

CX Basic pKa: ┄

CX LogP: 2.87

CX LogD: -0.47

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.60

Np Likeness Score: -0.34

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