ID: ALA2429912

Max Phase: Preclinical

Molecular Formula: C16H15NO5

Molecular Weight: 301.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2[nH]cc(C=C3C(=O)OC(C)(C)OC3=O)c2c1

Standard InChI:  InChI=1S/C16H15NO5/c1-16(2)21-14(18)12(15(19)22-16)6-9-8-17-13-5-4-10(20-3)7-11(9)13/h4-8,17H,1-3H3

Standard InChI Key:  ALQAUOHUSCEDFL-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: 301.30

Molecular Weight (Monoisotopic): 301.0950

AlogP: 2.40

#Rotatable Bonds: 2

Polar Surface Area: 77.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.84

CX LogD: 2.84

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.52

Np Likeness Score: -0.15

References

1. 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