ID: ALA4174167

Max Phase: Preclinical

Molecular Formula: C25H19NO7

Molecular Weight: 445.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc(=O)oc2cc(C)ccc12

Standard InChI:  InChI=1S/C25H19NO7/c1-3-30-24(28)21-19(15-11-18(27)31-17-10-12(2)8-9-13(15)17)20-22(33-23(21)26)14-6-4-5-7-16(14)32-25(20)29/h4-11,19H,3,26H2,1-2H3

Standard InChI Key:  HPOPBACDTIJMHK-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: 445.43

Molecular Weight (Monoisotopic): 445.1162

AlogP: 3.47

#Rotatable Bonds: 3

Polar Surface Area: 121.97

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:

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -0.24

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