5-((4-(4-aminophenyl)-1H-1,2,3-triazol-1-yl)methyl)biphenyl-3,4'-dicarboxylic acid

ID: ALA4792819

Chembl Id: CHEMBL4792819

PubChem CID: 162672053

Max Phase: Preclinical

Molecular Formula: C23H18N4O4

Molecular Weight: 414.42

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1ccc(-c2cn(Cc3cc(C(=O)O)cc(-c4ccc(C(=O)O)cc4)c3)nn2)cc1

Standard InChI:  InChI=1S/C23H18N4O4/c24-20-7-5-16(6-8-20)21-13-27(26-25-21)12-14-9-18(11-19(10-14)23(30)31)15-1-3-17(4-2-15)22(28)29/h1-11,13H,12,24H2,(H,28,29)(H,30,31)

Standard InChI Key:  MGEQWRBIOVXZRG-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4792819

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Associated Targets(Human)

UCHL5 Tbio Ubiquitin carboxyl-terminal hydrolase isozyme L5 (42 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: 414.42Molecular Weight (Monoisotopic): 414.1328AlogP: 3.64#Rotatable Bonds: 6
Polar Surface Area: 131.33Molecular Species: ACIDHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 3.77CX Basic pKa: 2.99CX LogP: 3.49CX LogD: -2.39
Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.41Np Likeness Score: -0.96

References

1. Gurusingha Arachchige HS,Herath Mudiyanselage PDH,VanHecke GC,Patel K,Cheaito HA,Dou QP,Ahn YH.  (2021)  Synthesis and evaluation of tiaprofenic acid-derived UCHL5 deubiquitinase inhibitors.,  30  [PMID:33341501] [10.1016/j.bmc.2020.115931]

Source