ID: ALA4163541

Max Phase: Preclinical

Molecular Formula: C26H14N2O5

Molecular Weight: 434.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc(=O)oc2c1ccc1ccccc12

Standard InChI:  InChI=1S/C26H14N2O5/c27-12-18-21(22-24(33-25(18)28)16-7-3-4-8-19(16)31-26(22)30)17-11-20(29)32-23-14-6-2-1-5-13(14)9-10-15(17)23/h1-11,21H,28H2

Standard InChI Key:  NBESXPYHKJYPMA-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: 434.41

Molecular Weight (Monoisotopic): 434.0903

AlogP: 4.27

#Rotatable Bonds: 1

Polar Surface Area: 119.46

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.85

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -0.28

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