ID: ALA2402883

Max Phase: Preclinical

Molecular Formula: C16H11NO4

Molecular Weight: 281.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c(Cc2ccc([N+](=O)[O-])cc2)coc2ccccc12

Standard InChI:  InChI=1S/C16H11NO4/c18-16-12(10-21-15-4-2-1-3-14(15)16)9-11-5-7-13(8-6-11)17(19)20/h1-8,10H,9H2

Standard InChI Key:  GCTGFAIFLFDAGY-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: 281.27

Molecular Weight (Monoisotopic): 281.0688

AlogP: 3.29

#Rotatable Bonds: 3

Polar Surface Area: 73.35

Molecular Species:

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.55

Np Likeness Score: -0.34

References

1. Kupcewicz B, Balcerowska-Czerniak G, Małecka M, Paneth P, Krajewska U, Rozalski M..  (2013)  Structure-cytotoxic activity relationship of 3-arylideneflavanone and chromanone (E,Z isomers) and 3-arylflavones.,  23  (14): [PMID:23756061] [10.1016/j.bmcl.2013.05.044]

Source

Source(1):

• Scientific Literature