ID: ALA4166256

Max Phase: Preclinical

Molecular Formula: C24H16ClNO7

Molecular Weight: 465.85

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H16ClNO7/c1-2-30-23(28)20-18(14-10-17(27)31-16-8-7-11(25)9-13(14)16)19-21(33-22(20)26)12-5-3-4-6-15(12)32-24(19)29/h3-10,18H,2,26H2,1H3

Standard InChI Key:  QZBCWOXCEVYZNR-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: 465.85

Molecular Weight (Monoisotopic): 465.0615

AlogP: 3.81

#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: 2.95

CX LogD: 2.95

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -0.39

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