N-(trans-3-(4-(2-Fluorophenyl)-5-(6-methylpyridin-2-yl)-4H-1,2,4-triazol-3-yl)cyclobutyl)-7-fluoroquinoxaline-5-carboxamide

ID: ALA5093991

PubChem CID: 146277122

Max Phase: Preclinical

Molecular Formula: C27H21F2N7O

Molecular Weight: 497.51

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cc(F)cc5nccnc45)C3)n2-c2ccccc2F)n1

Standard InChI:  InChI=1S/C27H21F2N7O/c1-15-5-4-7-21(32-15)26-35-34-25(36(26)23-8-3-2-6-20(23)29)16-11-18(12-16)33-27(37)19-13-17(28)14-22-24(19)31-10-9-30-22/h2-10,13-14,16,18H,11-12H2,1H3,(H,33,37)/t16-,18-

Standard InChI Key:  UWNKZBUDGFPCIJ-SAABIXHNSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5093991

    ---

Associated Targets(Human)

TNKS2 Tchem Tankyrase-2 (1531 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 497.51Molecular Weight (Monoisotopic): 497.1776AlogP: 4.54#Rotatable Bonds: 5
Polar Surface Area: 98.48Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.96CX Basic pKa: 1.31CX LogP: 3.24CX LogD: 3.24
Aromatic Rings: 5Heavy Atoms: 37QED Weighted: 0.38Np Likeness Score: -1.66

References

1. Leenders RGG, Brinch SA, Sowa ST, Amundsen-Isaksen E, Galera-Prat A, Murthy S, Aertssen S, Smits JN, Nieczypor P, Damen E, Wegert A, Nazaré M, Lehtiö L, Waaler J, Krauss S..  (2021)  Development of a 1,2,4-Triazole-Based Lead Tankyrase Inhibitor: Part II.,  64  (24.0): [PMID:34878777] [10.1021/acs.jmedchem.1c01264]

Source