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

ID: ALA5290004

Chembl Id: CHEMBL5290004

Max Phase: Preclinical

Molecular Formula: C27H25N7O3

Molecular Weight: 495.54

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1c2c(O)c(=O)c(-c3nnn[nH]3)cn2N(C2c3ccccc3CCc3ccccc32)CN1CC1CC1

Standard InChI:  InChI=1S/C27H25N7O3/c35-24-21(26-28-30-31-29-26)14-33-23(25(24)36)27(37)32(13-16-9-10-16)15-34(33)22-19-7-3-1-5-17(19)11-12-18-6-2-4-8-20(18)22/h1-8,14,16,22,36H,9-13,15H2,(H,28,29,30,31)

Standard InChI Key:  DCENDTNNHZZCGK-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5290004

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Associated Targets(non-human)

Junin virus (193 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mammarenavirus choriomeningitidis (24 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 495.54Molecular Weight (Monoisotopic): 495.2019AlogP: 2.38#Rotatable Bonds: 4
Polar Surface Area: 120.24Molecular Species: ACIDHBA: 8HBD: 2
#RO5 Violations: HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 2.03CX Basic pKa: CX LogP: 2.88CX LogD: 1.27
Aromatic Rings: 4Heavy Atoms: 37QED Weighted: 0.45Np Likeness Score: -0.58

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