2-(3-benzoylphenyl)-N-(1-oxo-1,3-dihydroisobenzo-furan-5-yl)propanamide

ID: ALA4211167

Chembl Id: CHEMBL4211167

PubChem CID: 145966670

Max Phase: Preclinical

Molecular Formula: C24H19NO4

Molecular Weight: 385.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C(=O)Nc1ccc2c(c1)COC2=O)c1ccc(C(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C24H19NO4/c1-15(23(27)25-20-11-12-21-19(13-20)14-29-24(21)28)16-7-9-18(10-8-16)22(26)17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,25,27)

Standard InChI Key:  DLYYFLSJYVOBAM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4211167

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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: 385.42

Molecular Weight (Monoisotopic): 385.1314

AlogP: 4.33

#Rotatable Bonds: 5

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.95

CX Basic pKa: ┄

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -0.56

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