ID: ALA4166993

Max Phase: Preclinical

Molecular Formula: C22H11ClN2O5

Molecular Weight: 418.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc(=O)oc2ccc(Cl)cc12

Standard InChI:  InChI=1S/C22H11ClN2O5/c23-10-5-6-16-12(7-10)13(8-17(26)28-16)18-14(9-24)21(25)30-20-11-3-1-2-4-15(11)29-22(27)19(18)20/h1-8,18H,25H2

Standard InChI Key:  GQUZWMSOEJIHHA-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: 418.79

Molecular Weight (Monoisotopic): 418.0356

AlogP: 3.77

#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: 2.44

CX LogD: 2.44

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -0.64

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