3-(cyclopropylmethyl)-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: ALA5285252

Chembl Id: CHEMBL5285252

Max Phase: Preclinical

Molecular Formula: C27H25N3O5

Molecular Weight: 471.51

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn2c(c(O)c1=O)C(=O)N(CC1CC1)CN2C1c2ccccc2CCc2ccccc21

Standard InChI:  InChI=1S/C27H25N3O5/c31-24-21(27(34)35)14-29-23(25(24)32)26(33)28(13-16-9-10-16)15-30(29)22-19-7-3-1-5-17(19)11-12-18-6-2-4-8-20(18)22/h1-8,14,16,22,32H,9-13,15H2,(H,34,35)

Standard InChI Key:  LTZSTTZTBZUPDS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285252

   ---

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: 471.51

Molecular Weight (Monoisotopic): 471.1794

AlogP: 2.90

#Rotatable Bonds: 4

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: 3.64

CX Basic pKa: ┄

CX LogP: 3.16

CX LogD: -0.17

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.61

Np Likeness Score: -0.13

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