ID: ALA1214223

Max Phase: Preclinical

Molecular Formula: C15H13NO4

Molecular Weight: 271.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)OC(=O)C(=Cc2c[nH]c3ccccc23)C(=O)O1

Standard InChI:  InChI=1S/C15H13NO4/c1-15(2)19-13(17)11(14(18)20-15)7-9-8-16-12-6-4-3-5-10(9)12/h3-8,16H,1-2H3

Standard InChI Key:  QFHDZXBCJFKYRI-UHFFFAOYSA-N

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

Properties

Molecular Weight: 271.27

Molecular Weight (Monoisotopic): 271.0845

AlogP: 2.39

#Rotatable Bonds: 1

Polar Surface Area: 68.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.49

Np Likeness Score: -0.11

References

1. Sandhu HS, Sapra S, Gupta M, Nepali K, Gautam R, Yadav S, Kumar R, Jachak SM, Chugh M, Gupta MK, Suri OP, Dhar KL..  (2010)  Synthesis and biological evaluation of arylidene analogues of Meldrum's acid as a new class of antimalarial and antioxidant agents.,  18  (15): [PMID:20621497] [10.1016/j.bmc.2010.06.033]

2. Thirupathi G, Venkatanarayana M, Dubey PK, Bharathi Kumari Y.  (2013)  Eco-friendly synthesis and antimicrobial activities of substituted-5-(1H-indol-3-yl)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione derivatives,  [10.1007/s00044-013-0728-8]

Source

Source(1):

• Scientific Literature