ID: ALA2282418

Max Phase: Preclinical

Molecular Formula: C24H16N2O10

Molecular Weight: 492.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1cc(C(C)=O)c(OC(=O)c2cccc([N+](=O)[O-])c2)cc1OC(=O)c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C24H16N2O10/c1-13(27)19-11-20(14(2)28)22(36-24(30)16-6-4-8-18(10-16)26(33)34)12-21(19)35-23(29)15-5-3-7-17(9-15)25(31)32/h3-12H,1-2H3

Standard InChI Key:  DTUIMDOLXCOQIK-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: 492.40

Molecular Weight (Monoisotopic): 492.0805

AlogP: 4.35

#Rotatable Bonds: 8

Polar Surface Area: 173.02

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.14

Np Likeness Score: -0.50

References

1. Husain A, Ahmad A, Mkhalid IAI, Mishra R, Rashid M.  (2013)  Synthesis and antimicrobial activity of bischalcone derivatives,  22  (4): [10.1007/s00044-012-0137-4]

Source

Source(1):

• Scientific Literature