ID: ALA2272760

Max Phase: Preclinical

Molecular Formula: C21H20N2O

Molecular Weight: 316.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C2=Cc3n[nH]c(O)c3C(c3ccc(C)cc3)C2)cc1

Standard InChI:  InChI=1S/C21H20N2O/c1-13-3-7-15(8-4-13)17-11-18(16-9-5-14(2)6-10-16)20-19(12-17)22-23-21(20)24/h3-10,12,18H,11H2,1-2H3,(H2,22,23,24)

Standard InChI Key:  RRDDWFQJMNWVQI-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: 316.40

Molecular Weight (Monoisotopic): 316.1576

AlogP: 4.81

#Rotatable Bonds: 2

Polar Surface Area: 48.91

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.22

CX Basic pKa: 2.80

CX LogP: 5.09

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -0.01

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