ID: ALA2272763

Max Phase: Preclinical

Molecular Formula: C20H15N3O5

Molecular Weight: 377.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(C2=Cc3n[nH]c(O)c3C(c3ccc4c(c3)OCO4)C2)cc1

Standard InChI:  InChI=1S/C20H15N3O5/c24-20-19-15(12-3-6-17-18(9-12)28-10-27-17)7-13(8-16(19)21-22-20)11-1-4-14(5-2-11)23(25)26/h1-6,8-9,15H,7,10H2,(H2,21,22,24)

Standard InChI Key:  CLWYRSNXEKTLRI-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: 377.36

Molecular Weight (Monoisotopic): 377.1012

AlogP: 3.83

#Rotatable Bonds: 3

Polar Surface Area: 110.51

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.21

CX Basic pKa: 2.80

CX LogP: 3.62

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -0.19

References

1. Shakil NA, Singh MK, Sathiyendiran M, Kumar J, Padaria JC..  (2013)  Microwave synthesis, characterization and bio-efficacy evaluation of novel chalcone based 6-carbethoxy-2-cyclohexen-1-one and 2H-indazol-3-ol derivatives.,  59  [PMID:23229055] [10.1016/j.ejmech.2012.10.038]

Source

Source(1):

• Scientific Literature