ID: ALA4170036

Max Phase: Preclinical

Molecular Formula: C21H11ClO6

Molecular Weight: 394.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CC(c2cc(=O)oc3ccc(Cl)cc23)c2c(c3ccccc3oc2=O)O1

Standard InChI:  InChI=1S/C21H11ClO6/c22-10-5-6-16-13(7-10)12(8-17(23)26-16)14-9-18(24)28-20-11-3-1-2-4-15(11)27-21(25)19(14)20/h1-8,14H,9H2

Standard InChI Key:  JQRWFYZWHGQXTA-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: 394.77

Molecular Weight (Monoisotopic): 394.0244

AlogP: 3.99

#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: 2.75

CX LogD: 2.75

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.36

Np Likeness Score: 0.22

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