3'-(5-(1-carboxyethyl)thiophene-2-carbonyl)biphenyl-2-carboxylic acid

ID: ALA4741346

Chembl Id: CHEMBL4741346

PubChem CID: 162645329

Max Phase: Preclinical

Molecular Formula: C21H16O5S

Molecular Weight: 380.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C(=O)O)c1ccc(C(=O)c2cccc(-c3ccccc3C(=O)O)c2)s1

Standard InChI:  InChI=1S/C21H16O5S/c1-12(20(23)24)17-9-10-18(27-17)19(22)14-6-4-5-13(11-14)15-7-2-3-8-16(15)21(25)26/h2-12H,1H3,(H,23,24)(H,25,26)

Standard InChI Key:  CTZWNHMTERKPIL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4741346

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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: 380.42

Molecular Weight (Monoisotopic): 380.0718

AlogP: 4.53

#Rotatable Bonds: 6

Polar Surface Area: 91.67

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.55

CX Basic pKa: ┄

CX LogP: 4.96

CX LogD: -1.40

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -0.43

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