2-[2-[(5-methylbenzofuran-2-yl)methylamino]-2-oxoethyl]indane-2-carboxylic acid

ID: ALA4798439

Chembl Id: CHEMBL4798439

PubChem CID: 162675151

Max Phase: Preclinical

Molecular Formula: C22H21NO4

Molecular Weight: 363.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2oc(CNC(=O)CC3(C(=O)O)Cc4ccccc4C3)cc2c1

Standard InChI:  InChI=1S/C22H21NO4/c1-14-6-7-19-17(8-14)9-18(27-19)13-23-20(24)12-22(21(25)26)10-15-4-2-3-5-16(15)11-22/h2-9H,10-13H2,1H3,(H,23,24)(H,25,26)

Standard InChI Key:  CQGGIZSZFRQWOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4798439

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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: 363.41

Molecular Weight (Monoisotopic): 363.1471

AlogP: 3.62

#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: 4.64

CX Basic pKa:

CX LogP: 3.62

CX LogD: 0.93

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -0.42

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