2-(2-(((1-methyl-1H-benzo[d]imidazol-2-yl)methyl)carbamoyl)-2,3-dihydro-1H-inden-2-yl)acetic acid

ID: ALA4762834

Chembl Id: CHEMBL4762834

PubChem CID: 135338696

Max Phase: Preclinical

Molecular Formula: C21H21N3O3

Molecular Weight: 363.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(CNC(=O)C2(CC(=O)O)Cc3ccccc3C2)nc2ccccc21

Standard InChI:  InChI=1S/C21H21N3O3/c1-24-17-9-5-4-8-16(17)23-18(24)13-22-20(27)21(12-19(25)26)10-14-6-2-3-7-15(14)11-21/h2-9H,10-13H2,1H3,(H,22,27)(H,25,26)

Standard InChI Key:  DSUHCTIURNZXIX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4762834

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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: 363.42

Molecular Weight (Monoisotopic): 363.1583

AlogP: 2.45

#Rotatable Bonds: 5

Polar Surface Area: 84.22

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.13

CX Basic pKa: 4.82

CX LogP: 1.76

CX LogD: -0.35

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -0.91

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