ID: ALA4165843

Max Phase: Preclinical

Molecular Formula: C25H16O7

Molecular Weight: 428.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CC(c1c(O)c2ccccc2oc1=O)c1cc(=O)oc2c1ccc1ccccc12

Standard InChI:  InChI=1S/C25H16O7/c26-20(27)11-18(22-23(29)16-7-3-4-8-19(16)31-25(22)30)17-12-21(28)32-24-14-6-2-1-5-13(14)9-10-15(17)24/h1-10,12,18,29H,11H2,(H,26,27)

Standard InChI Key:  WVHBXYIALLQZLS-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: 428.40

Molecular Weight (Monoisotopic): 428.0896

AlogP: 4.36

#Rotatable Bonds: 4

Polar Surface Area: 117.95

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.82

CX Basic pKa:

CX LogP: 3.00

CX LogD: -2.20

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.32

Np Likeness Score: 0.51

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