2-(2-((quinolin-2-ylmethyl)carbamoyl)-2,3-dihydro-1H-inden-2-yl)acetic acid

ID: ALA4793389

Chembl Id: CHEMBL4793389

PubChem CID: 135338949

Max Phase: Preclinical

Molecular Formula: C22H20N2O3

Molecular Weight: 360.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CC1(C(=O)NCc2ccc3ccccc3n2)Cc2ccccc2C1

Standard InChI:  InChI=1S/C22H20N2O3/c25-20(26)13-22(11-16-6-1-2-7-17(16)12-22)21(27)23-14-18-10-9-15-5-3-4-8-19(15)24-18/h1-10H,11-14H2,(H,23,27)(H,25,26)

Standard InChI Key:  HASRTHJIXLAQAS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4793389

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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: 360.41

Molecular Weight (Monoisotopic): 360.1474

AlogP: 3.11

#Rotatable Bonds: 5

Polar Surface Area: 79.29

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.41

CX Basic pKa: 3.42

CX LogP: 2.93

CX LogD: 0.30

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -0.46

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