ID: ALA2272764

Max Phase: Preclinical

Molecular Formula: C21H18N2O4

Molecular Weight: 362.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C2CC(c3ccc4c(c3)OCO4)=Cc3n[nH]c(O)c32)cc1

Standard InChI:  InChI=1S/C21H18N2O4/c1-25-15-5-2-12(3-6-15)16-8-14(9-17-20(16)21(24)23-22-17)13-4-7-18-19(10-13)27-11-26-18/h2-7,9-10,16H,8,11H2,1H3,(H2,22,23,24)

Standard InChI Key:  HCRSZCMEVZQTNW-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: 362.39

Molecular Weight (Monoisotopic): 362.1267

AlogP: 3.93

#Rotatable Bonds: 3

Polar Surface Area: 76.60

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.22

CX Basic pKa: 2.80

CX LogP: 3.53

CX LogD: 2.13

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.74

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