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3-(cyclopentylmethyl)-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: ALA5276154

Chembl Id: CHEMBL5276154

Max Phase: Preclinical

Molecular Formula: C29H29N3O5

Molecular Weight: 499.57

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn2c(c(O)c1=O)C(=O)N(CC1CCCC1)CN2C1c2ccccc2CCc2ccccc21

Standard InChI:  InChI=1S/C29H29N3O5/c33-26-23(29(36)37)16-31-25(27(26)34)28(35)30(15-18-7-1-2-8-18)17-32(31)24-21-11-5-3-9-19(21)13-14-20-10-4-6-12-22(20)24/h3-6,9-12,16,18,24,34H,1-2,7-8,13-15,17H2,(H,36,37)

Standard InChI Key:  RRHCTLFASBRFHR-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5276154

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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: 499.57Molecular Weight (Monoisotopic): 499.2107AlogP: 3.68#Rotatable Bonds: 4
Polar Surface Area: 103.08Molecular Species: ACIDHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.64CX Basic pKa: CX LogP: 4.05CX LogD: 0.72
Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.57Np 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