2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxo-ethyl]indane-2-carboxylic acid

ID: ALA4741361

Chembl Id: CHEMBL4741361

PubChem CID: 162645456

Max Phase: Preclinical

Molecular Formula: C17H19N3O3

Molecular Weight: 313.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(CNC(=O)CC2(C(=O)O)Cc3ccccc3C2)cn1

Standard InChI:  InChI=1S/C17H19N3O3/c1-20-11-12(10-19-20)9-18-15(21)8-17(16(22)23)6-13-4-2-3-5-14(13)7-17/h2-5,10-11H,6-9H2,1H3,(H,18,21)(H,22,23)

Standard InChI Key:  ZGLAJINTHWHFQG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4741361

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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: 313.36

Molecular Weight (Monoisotopic): 313.1426

AlogP: 1.30

#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: 3.94

CX Basic pKa: 1.94

CX LogP: 1.45

CX LogD: -1.74

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: -1.27

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