ID: ALA4160178

Max Phase: Preclinical

Molecular Formula: C25H19NO8

Molecular Weight: 461.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc(=O)oc2ccc(OC)cc12

Standard InChI:  InChI=1S/C25H19NO8/c1-3-31-24(28)21-19(15-11-18(27)32-17-9-8-12(30-2)10-14(15)17)20-22(34-23(21)26)13-6-4-5-7-16(13)33-25(20)29/h4-11,19H,3,26H2,1-2H3

Standard InChI Key:  QYSNTNPQEWUWOO-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: 461.43

Molecular Weight (Monoisotopic): 461.1111

AlogP: 3.17

#Rotatable Bonds: 4

Polar Surface Area: 131.20

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.19

CX LogD: 2.19

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -0.20

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