ID: ALA4159409

Max Phase: Preclinical

Molecular Formula: C22H14O6

Molecular Weight: 374.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2c(C3CC(=O)Oc4c3c(=O)oc3ccccc43)cc(=O)oc2c1

Standard InChI:  InChI=1S/C22H14O6/c1-11-6-7-12-14(9-18(23)26-17(12)8-11)15-10-19(24)28-21-13-4-2-3-5-16(13)27-22(25)20(15)21/h2-9,15H,10H2,1H3

Standard InChI Key:  WNXJHXISOKDIOI-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: 374.35

Molecular Weight (Monoisotopic): 374.0790

AlogP: 3.65

#Rotatable Bonds: 1

Polar Surface Area: 86.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: 0.40

References

1. Chougala BM, Samundeeswari S, Holiyachi M, Naik NS, Shastri LA, Dodamani S, Jalalpure S, Dixit SR, Joshi SD, Sunagar VA..  (2018)  Green, unexpected synthesis of bis-coumarin derivatives as potent anti-bacterial and anti-inflammatory agents.,  143  [PMID:29133055] [10.1016/j.ejmech.2017.10.072]

Source

Source(1):

• Scientific Literature