2-(4-fluoronaphthalen-1-yl)-N-(1-oxo-1,3-dihydroiso-benzofuran-5-yl)acetamide

ID: ALA4216141

Chembl Id: CHEMBL4216141

PubChem CID: 145974665

Max Phase: Preclinical

Molecular Formula: C20H14FNO3

Molecular Weight: 335.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(F)c2ccccc12)Nc1ccc2c(c1)COC2=O

Standard InChI:  InChI=1S/C20H14FNO3/c21-18-8-5-12(15-3-1-2-4-17(15)18)10-19(23)22-14-6-7-16-13(9-14)11-25-20(16)24/h1-9H,10-11H2,(H,22,23)

Standard InChI Key:  JOMLOHAGOIRPFB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4216141

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 335.33

Molecular Weight (Monoisotopic): 335.0958

AlogP: 3.83

#Rotatable Bonds: 3

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.05

CX Basic pKa: ┄

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -1.07

References

1. Sahu NU, Singh V, Ferraris DM, Rizzi M, Kharkar PS..  (2018)  Hit discovery of Mycobacterium tuberculosis inosine 5'-monophosphate dehydrogenase, GuaB2, inhibitors.,  28  (10): [PMID:29699922] [10.1016/j.bmcl.2018.04.045]

2. Juvale K, Shaik A, Kirubakaran S..  (2019)  Inhibitors of inosine 5'-monophosphate dehydrogenase as emerging new generation antimicrobial agents.,  10  (8): [PMID:31534651] [10.1039/C9MD00179D]

Source

Source(1):

• Scientific Literature