ID: ALA2425257

Max Phase: Preclinical

Molecular Formula: C19H15FN2O

Molecular Weight: 306.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH][nH]c2c1C(c1ccccc1)CC(c1ccc(F)cc1)=C2

Standard InChI:  InChI=1S/C19H15FN2O/c20-15-8-6-12(7-9-15)14-10-16(13-4-2-1-3-5-13)18-17(11-14)21-22-19(18)23/h1-9,11,16H,10H2,(H2,21,22,23)

Standard InChI Key:  CWTFHGKITHGPEK-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: 306.34

Molecular Weight (Monoisotopic): 306.1168

AlogP: 3.92

#Rotatable Bonds: 2

Polar Surface Area: 48.65

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.50

CX Basic pKa:

CX LogP: 3.17

CX LogD: 2.93

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -0.25

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]

2. Sapnakumari M, Narayana B, Sarojini BK, Madhu LN.  (2013)  Synthesis of new indazole derivatives as potential antioxidant agents,  [10.1007/s00044-013-0835-6]

Source

Source(1):

• Scientific Literature