ID: ALA4173477

Max Phase: Preclinical

Molecular Formula: C25H14O6

Molecular Weight: 410.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CC(c2cc(=O)oc3c2ccc2ccccc23)c2c(c3ccccc3oc2=O)O1

Standard InChI:  InChI=1S/C25H14O6/c26-20-11-17(15-10-9-13-5-1-2-6-14(13)23(15)30-20)18-12-21(27)31-24-16-7-3-4-8-19(16)29-25(28)22(18)24/h1-11,18H,12H2

Standard InChI Key:  BXPBYSQBUBUIGD-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: 410.38

Molecular Weight (Monoisotopic): 410.0790

AlogP: 4.49

#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: 3.13

CX LogD: 3.13

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.23

Np Likeness Score: 0.53

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