ID: ALA2429918

Max Phase: Preclinical

Molecular Formula: C16H14N2O6

Molecular Weight: 330.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(C=C2C(=O)OC(C)(C)OC2=O)c2cc([N+](=O)[O-])ccc21

Standard InChI:  InChI=1S/C16H14N2O6/c1-16(2)23-14(19)12(15(20)24-16)6-9-8-17(3)13-5-4-10(18(21)22)7-11(9)13/h4-8H,1-3H3

Standard InChI Key:  KMWWUXRWXPMPQE-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: 330.30

Molecular Weight (Monoisotopic): 330.0852

AlogP: 2.31

#Rotatable Bonds: 2

Polar Surface Area: 100.67

Molecular Species:

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.28

Np Likeness Score: -0.99

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