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

ID: ALA4787127

Chembl Id: CHEMBL4787127

PubChem CID: 162668042

Max Phase: Preclinical

Molecular Formula: C23H18N4O4

Molecular Weight: 414.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc(-c2cn(Cc3cc(C(=O)O)cc(-c4ccccc4C(=O)O)c3)nn2)cc1

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

Standard InChI Key:  FYERRKSHYCRQRO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4787127

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 414.42

Molecular Weight (Monoisotopic): 414.1328

AlogP: 3.64

#Rotatable Bonds: 6

Polar Surface Area: 131.33

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.59

CX Basic pKa: 2.94

CX LogP: 3.45

CX LogD: -2.59

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.01

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

Source(1):

• Scientific Literature