2-[2-(benzofuran-3-ylmethylcarbamoyl)indan-2-yl]acetic acid

ID: ALA4760006

Chembl Id: CHEMBL4760006

PubChem CID: 135336706

Max Phase: Preclinical

Molecular Formula: C21H19NO4

Molecular Weight: 349.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CC1(C(=O)NCc2coc3ccccc23)Cc2ccccc2C1

Standard InChI:  InChI=1S/C21H19NO4/c23-19(24)11-21(9-14-5-1-2-6-15(14)10-21)20(25)22-12-16-13-26-18-8-4-3-7-17(16)18/h1-8,13H,9-12H2,(H,22,25)(H,23,24)

Standard InChI Key:  UCUBGTPLYWUZEP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4760006

   ---

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: 349.39

Molecular Weight (Monoisotopic): 349.1314

AlogP: 3.31

#Rotatable Bonds: 5

Polar Surface Area: 79.54

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.76

CX Basic pKa:

CX LogP: 3.18

CX LogD: 0.59

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -0.16

References

1. Leiris S,Davies DT,Sprynski N,Castandet J,Beyria L,Bodnarchuk MS,Sutton JM,Mullins TMG,Jones MW,Forrest AK,Pallin TD,Karunakar P,Martha SK,Parusharamulu B,Ramula R,Kotha V,Pottabathini N,Pothukanuri S,Lemonnier M,Everett M.  (2021)  Virtual Screening Approach to Identifying a Novel and Tractable Series of Pseudomonas aeruginosa Elastase Inhibitors.,  12  (2.0): [PMID:33603968] [10.1021/acsmedchemlett.0c00554]

Source

Source(1):

• Scientific Literature