ID: ALA4176451

Max Phase: Preclinical

Molecular Formula: C22H16O7

Molecular Weight: 392.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2c(C(CC(=O)O)c3c(O)c4ccccc4oc3=O)cc(=O)oc2c1

Standard InChI:  InChI=1S/C22H16O7/c1-11-6-7-12-14(10-19(25)28-17(12)8-11)15(9-18(23)24)20-21(26)13-4-2-3-5-16(13)29-22(20)27/h2-8,10,15,26H,9H2,1H3,(H,23,24)

Standard InChI Key:  CQYJEEQWFSUCAT-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: 392.36

Molecular Weight (Monoisotopic): 392.0896

AlogP: 3.52

#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: 3.72

CX Basic pKa:

CX LogP: 2.52

CX LogD: -2.79

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: 0.34

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