ID: ALA2429916

Max Phase: Preclinical

Molecular Formula: C17H17NO5

Molecular Weight: 315.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)c(C=C1C(=O)OC(C)(C)OC1=O)cn2C

Standard InChI:  InChI=1S/C17H17NO5/c1-17(2)22-15(19)13(16(20)23-17)7-10-9-18(3)14-6-5-11(21-4)8-12(10)14/h5-9H,1-4H3

Standard InChI Key:  FPCRFECODCLQOY-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: 315.33

Molecular Weight (Monoisotopic): 315.1107

AlogP: 2.41

#Rotatable Bonds: 2

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.48

Np Likeness Score: -0.52

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