ID: ALA4174881

Max Phase: Preclinical

Molecular Formula: C23H14N2O6

Molecular Weight: 414.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2oc(=O)cc(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)c2c1

Standard InChI:  InChI=1S/C23H14N2O6/c1-28-11-6-7-17-13(8-11)14(9-18(26)29-17)19-15(10-24)22(25)31-21-12-4-2-3-5-16(12)30-23(27)20(19)21/h2-9,19H,25H2,1H3

Standard InChI Key:  XRKCRRDQDSHMID-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: 414.37

Molecular Weight (Monoisotopic): 414.0852

AlogP: 3.13

#Rotatable Bonds: 2

Polar Surface Area: 128.69

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.85

CX LogP: 1.68

CX LogD: 1.68

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -0.43

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