3-(cyclopropylmethyl)-1-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-5-hydroxy-7-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

ID: ALA5289371

Chembl Id: CHEMBL5289371

Max Phase: Preclinical

Molecular Formula: C28H25N5O5

Molecular Weight: 511.54

Names and Identifiers

Canonical SMILES:  O=C1c2c(O)c(=O)c(-c3noc(=O)[nH]3)cn2N(C2c3ccccc3CCc3ccccc32)CN1CC1CC1

Standard InChI:  InChI=1S/C28H25N5O5/c34-24-21(26-29-28(37)38-30-26)14-32-23(25(24)35)27(36)31(13-16-9-10-16)15-33(32)22-19-7-3-1-5-17(19)11-12-18-6-2-4-8-20(18)22/h1-8,14,16,22,35H,9-13,15H2,(H,29,30,37)

Standard InChI Key:  ZSFOAPYPQISXDE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289371

   ---

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: 511.54

Molecular Weight (Monoisotopic): 511.1856

AlogP: 2.55

#Rotatable Bonds: 4

Polar Surface Area: 124.67

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.73

CX Basic pKa: ┄

CX LogP: 3.19

CX LogD: 2.32

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.43

Np Likeness Score: -0.38

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