2-(3-(5-(1-carboxyethyl)thiophene-2-carbonyl)phenyl)furan-3-carboxylic acid

ID: ALA4785714

Chembl Id: CHEMBL4785714

PubChem CID: 162667974

Max Phase: Preclinical

Molecular Formula: C19H14O6S

Molecular Weight: 370.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C(=O)O)c1ccc(C(=O)c2cccc(-c3occc3C(=O)O)c2)s1

Standard InChI:  InChI=1S/C19H14O6S/c1-10(18(21)22)14-5-6-15(26-14)16(20)11-3-2-4-12(9-11)17-13(19(23)24)7-8-25-17/h2-10H,1H3,(H,21,22)(H,23,24)

Standard InChI Key:  OBVPXZZNHDKFLW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4785714

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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: 370.38

Molecular Weight (Monoisotopic): 370.0511

AlogP: 4.13

#Rotatable Bonds: 6

Polar Surface Area: 104.81

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.87

CX Basic pKa: ┄

CX LogP: 4.02

CX LogD: -2.04

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -0.24

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